Program : DATAMAN
Version : 981216
Author : Gerard J. Kleywegt, Dept. of Cell and Molecular Biology,
Uppsala University, Biomedical Centre, Box 590,
SE-751 24 Uppsala, SWEDEN
E-mail : gerard@xray.bmc.uu.se
Purpose : manipulation and analysis of HKL reflection files
Package : RAVE
Reference(s) for this program:
* 1 * T.A. Jones (1992). A, yaap, asap, @#*? A set of averaging programs. In "Molecular Replacement", edited by E.J. Dodson, S. Gover and W. Wolf. SERC Daresbury Laboratory, Warrington, pp. 91-105.
* 2 * G.J. Kleywegt & T.A. Jones (1994). Halloween ... Masks and Bones. In "From First Map to Final Model", edited by S. Bailey, R. Hubbard and D. Waller. SERC Daresbury Laboratory, Warrington, pp. 59-66.
* 3 * G.J. Kleywegt & T.A. Jones (1996). xdlMAPMAN and xdlDATAMAN - programs for reformatting, analysis and manipulation of biomacromolecular electron-density maps and reflection data sets. Acta Cryst D52, 826-828. [http://www.iucr.ac.uk/journals/acta/tocs/actad/1996/actad5204.html]
* 4 * G.J. Kleywegt & A.T. Brunger (1996). Checking your imagination: applications of the free R value. Structure 4, 897-904. [http://www4.ncbi.nlm.nih.gov/htbin-post/Entrez/query?uid=8805582&form=6&db=m&Dopt=r]
* 5 * G.J. Kleywegt & R.J. Read (1997). Not your average density. Structure 5, 1557-1569. [http://www4.ncbi.nlm.nih.gov/htbin-post/Entrez/query?uid=9438862&form=6&db=m&Dopt=r]
* 6 * G.J. Kleywegt & T.A. Jones (2037 ?). Convenient single and multiple crystal real-space averaging. To be published ???
* 7 * G.J. Kleywegt & T.A. Jones (1999 ?). Chapter 25.2.6. O and associated programs. Int. Tables for Crystallography, Volume F. To be published.
930319 - 0.1 - initial version
930329 - 0.2 - plots for Wilson-scaling; debugged Wilson-scaling;
first version of the manual
930401 - 0.3 - new options TEMP_FACTOR, DF (SHELXS deltaF),
LAUE, TYPE_HKL and SORT
930416 - 0.4 - implemented TWIN_STATS and GEMINI
930424 - 0.5 - changed "COmment" option to "LAbel"; implemented
COMPARE
930602 - 0.6 - made small version for ESV (only 128,000 HKLs);
print program dimensioning with "?" option
930608 - 0.7 - print supported formats (type = '?'); added $
option to issue shell commands
930616 - 1.0 - new production version
930618 - 1.1 - CHange_index option
930628 - 1.2 - ROgue_kill option
930726 - 1.3 - corrected error in Laue group 11 (3barm):
hkl:h>=0, k>=0 with k<=h; if h=k l>=0;
renamed LAbel option to ANnotate (was same
abbreviation as LAue and could therefore not
be used ...)
931103 - 1.4 - included ODD_KILL and EVEN_KILL
931110 - 1.5 - included option to list SPecial reflections
(e.g. 0k0 to decide on P2 or P21)
931208 - 1.6 - included option to produce ODL file with the
reciprocal lattice, optionally colour-ramped;
reduced this document; wrote paper manual
931217 - 1.7 - check symmetry operators for errors
931221 -1.7.1- debugged CHange_index; corrected labels in
plot files produced by WIlson
940228 - 2.0 - implemented use of Rfree test flags; minor
improvement of WIlson option; implemented
RFree and SCatter_plot commands
940301 - 2.1 - debugged Laue group 14 (my P2(1)3 xtal);
implemented BIn_plot command
940302 - 2.2 - fixed bugs in RXPLOR read and in BIn_plot;
implemented DUo_plot and MErge commands
940303 -2.2.1- removed bugs from BIn and DUo plot options
940308 -2.2.2- print warning in COmpare and MErge if the
nr of reflections in common is less than
10 % of that of the smallest of the two sets
940316 - 2.3 - support MTZDUMP input format
940404 -2.3.1- more flexibility in SPecial command
940415 - 2.4 - improved O2D plot files; implemented LNI
as plot variable; implemented F2I and I2F
options in CAlculate (in case you read in Is
but want to convert them to Fs, e.g. for
plotting or Wilson scaling); print name(s)
of set(s) involved in some options
940711 -2.4.1- added "k>=0" to conditions for hk0 in Laue group 4
and "l>=0" similarly for Laue group 5
940721 - 2.5 - support TNT HKL-file format (REad and WRite)
(* code changes of intermediate versions lost due to disk crash *)
> 940904 -2.5.1- fixed bug in input format MTZDUMP
> 940908 - 2.6 - new options EStimate_unique and EFfective_resolution
941022 - 3.0 - fixed bug in MTZDUMP; implemented EStimate_unique;
implemented EFfective_resolution; implemented GUess
MW, NRes, VM, COmpleteness and RHo
950112 - 3.1 - added H, K, L, H/A, K/B andr L/C as possible horizontal
variables for BIn_plot; new command HKl_aniso_plot to
detect anisotropy
950124 -3.1.1- minor change to SPecial format
950219 - 3.2 - new RFree SHell command
950415 - 3.3 - new RFree COmplete, GSheldrick and SPheres commands
950506 -3.3.1- RF GE, SH and SP now accept a *number* of reflections
instead of a *percentage* (recognised if it is > 100)
950507 - 3.4 - STats no longer crashes with zero sigmas; COmpare and
MErge actually print the value of Rmerge; complete
rewrite of the XPLOR input routine (compatible with
XPLOR 3.x and 4.x; more robust and flexible; recognizes
Rfree flags automatically); new command RSym_hkl_khl
to detect possible higher symmetry
950527 - 3.5 - OSF/1 version no longer crashes on empty file names;
ABsences option to list systematic absences
950620 -3.5.1- implemented WRiting (*NOT* reading) of CIF-formatted
reflection files
950629 -3.5.2- small changes to format with TYpe and SHow
951020 - 3.6 - add option to WRite command to select reflections
951022 - 3.7 - made sensitive to OSYM
951030 -3.7.1- change Sigma formula for I2F and F2I
951107 -3.7.2- corrected CIF stuff (thanks to Peter Keller, Univ. of Bath)
951127 -3.7.3- minor bug fixes
960315 - 3.8 - added NOise command to add random noise to Fs (needed
for teaching exercise with calculated data)
960409 - 3.9 - implemented macro facility
960415 -3.9.1- minor bug fixes
960422 - 4.0 - new RInt command to calculate the internal Rsym in
any Laue group
960517 - 4.1 - implemented simple symbol mechanism
960629 -4.1.1- minor bug fixes
960729 -4.1.2- bug fixed in RFree COmplete (when writing files)
961111 -4.1.3- minor change so that MTZDUMP files are read again;
slightly improved CIF output; read cell constants
from MTZDUMP file; copy all MTZDUMP header information
to the screen
961126 - 5.0 - implemented dynamic memory allocation
970314 -5.0.1- fixed bug in read routine (Rfree flags were not properly
initialised)
970512 -5.0.2- better error checks when there are no centrics in TWin_stats
and GEmini
970626 - 5.1 - support initialisation macro (setenv GKDATAMAN macrofile)
970701 -5.1.1- removed bug from the EVEen_kill command (relfections with a
negative index were not treated correctly)
970707 -5.1.2- better estimates of unique reflections for F and C lattices
971002 -5.1.3- fixed formula to calculate new sigma when converting
intensities to amplitudes (thanks to Zhongning Yang)
971124 - 5.2 - added input and output format CNS
971201 -5.2.1- MTZDUMP input format now recognises MNFs (missing
number flags)
980724 - 5.3 - DUplicate command to copy a set; PArity_test command
to help detect (pseudo-)centering
980911 - 5.4 - new RFree ADjust command to change the size of the
TEST set; new RFree FIll_bins command to add TEST
reflections to resolution shells that have too few;
new RFree CUt_bins command to remove TEST reflections
from resolution shells that have too many; new
RFree BIn_list command to show how the TEST reflections
are distributed in resolution shells
980928 -5.4.1- new output format XCNS = CNS but without TEST flags;
small changes to the CIF output format
980929 - 5.5 - new ZP_restart command to re-start the program with
different memory allocation
981013 -5.5.1- PArity_test command also checks H, K, and L odd/even
981015 - 5.6 - ABsences command can now also be used to remove
reflections that are systematic absences; the DUo_plot
command has been renamed DOuble_plot (since it started
with the same two characters as the DUplicate command,
the DUo_plot command could actually never be executed ;-);
new HEmisphere command to help generate a complete, unique
dataset; added "recipe" on how to generate a complete,
unique dataset; new option COMplement to the MErge
command to allow structure factor completion; new FIll_in
command to replace unobserved Fs by the square root of
the average intensity in its resolution shell; new
ASym_unit command to generate an asymmetric unit of
reflections for any Laue group
981021 -5.6.1- new ECho command to echo command-line input (useful
in scripts)
981022 - 5.7 - implemented command history (# command); the file type
is now a required parameter for both the REad and the
WRite command (i.e., the program will prompt for it
if it is not supplied on the command line; should save
some frustration)
981216 -5.7.1- add a few comments to output PostScript files; print
F/Sigma for ABsences; improved handling of orbital
multiplicity and (a)centric flags
From version 5.1 on, DATAMAN can execute a macro at start-up (whether it is run interactively or in batch mode). This can be used to execute commands which you (almost) always want to have executed. To use this feature, set the environment variable GKDATAMAN to point to a DATAMAN macro file, e.g.:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- setenv GKDATAMAN /home/gerard/dataman.init ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
From version 5.0 onward, DATAMAN allocates memory for data sets dynamically. This means that you can increase the size and number of data sets that the program can handle on the fly:
1 - through the environment variables SETSIZE and NUMSETS (must be in capital letters !), for example put the following in your .cshrc file:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- setenv SETSIZE 100000 setenv NUMSETS 4 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
2 - by using command-line arguments SETSIZE and NUMSETS (need not be in capitals), for example:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- run dataman setsize 200000 numsets 2 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Note that command-line arguments take precedence over environment variables. So you can set the environment variables in your .cshrc file to "typical" values, and if you have to deal with a data set which is bigger than that, you can use the command-line argument(s).
From version 5.5 on, you can also use ZP_restart from within the program itself to increase memory allocation. WARNING : all memory is reset, so any unsaved data will be lost !!!
If sufficient memory cannot be allocated, the program will print a message and quit. In that case, increase the amount of virtual memory (this will not help, of course, if you try to allocate more memory than can be addressed by your machine (for 32-bit machines, something 2**32-1 bytes, I think), or reduce the size requirements.
DATAMAN needs (4 + 8 * NUMSETS) * SETSIZE words for its major arrays.
Yes, it's the next in our series of XXXX-manipulation programs.
You now have MOLEMAN for PDB files, MAMA for masks and DATAMAN
for ASCII reflection files.
DATAMAN supercedes the existing programs XREF (format
exchange), DELTAF (deltaF files for SHELXS90), XSEL (bringing
your data into the part of hkl-space that corresponds to your
spacegroup's Laue-symmetry, as defined in the Gospel according
to CCP4) and GEMINI (detecting twins using intensity statistics);
on top of that, DATAMAN contains new functions (such as for
Wilson-scaling of datasets from different crystal forms).
When you read a dataset, you give it a name by which you can
refer to it later. All names are converted to uppercase,
so "s1" and "S1" are the same datasets ! DATAMAN checks that
you don't use duplicate dataset names.
Note that many options accept the wildcard character "*" to mean
that a command should be carried out for ALL datasets in memory.
DATAMAN is command-driven; the first TWO letters of each command are unique (so you don't have to type the rest); the commands are automatically converted to uppercase, so no worries there either.
Parameters to commands may be supplied on the same line as the command itself. DATAMAN will prompt you for the values of any parameters that were not supplied in this way.
DATAMAN runs in interactive mode by default. This means that if
(a) an input file can not be opened, DATAMAN will ask you what to do
(b) if you delete a mask which has unsaved changes, DATAMAN will
ask you if you're absolutely sure
(c) if you quit and there are masks with unsaved changes, DATAMAN
will ask you if you really want to quit
You may run DATAMAN in batch mode by supplying the command line option -b (or -batch). In that case, DATAMAN will crash if it can't open an input file and any unsaved changes (with QUIT or DELETE) are lost forever. You may want to use this mode if you run DATAMAN in batch (using an input script).
NOTE: all output files are opened as "UNKNOWN", which means that any existing files will be overwritten !
NOTE: this program is sensitive to the environment variable OSYM.
It should point to your local copy of $ODAT/symm, the directory
which contains the spacegroup symmetry operators in O format.
When asked for a file with spacegroup operators in O format,
you may either provide a filename, or the name of a sapcegroup
(including blanks if you like, case doesn't matter). The program
will try to open the following files, assuming that STRING is the
what you input:
(1) open a file called STRING
(2) if this fails, check if OSYM is defined and open $OSYM/STRING
(3) if this fails, open $OSYM/string.sym
(4) if this fails, open $OSYM/string.o
Hint: if you make soft links in the OSYM directory, you can also type
spacegroup numbers (e.g.: \ln -s p212121.sym 19.sym).
When you start DATAMAN, it welcomes you with a list of available commands and options.
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- *** DATAMAN *** DATAMAN *** DATAMAN *** DATAMAN *** DATAMAN *** DATAMAN ***Version - 981015/5.6 (C) 1992-98 Gerard J. Kleywegt & T. Alwyn Jones, BMC, Uppsala (S) User I/O - routines courtesy of Rolf Boelens, Univ. of Utrecht (NL) Others - T.A. Jones, G. Bricogne, Rams, W.A. Hendrickson Others - W. Kabsch, CCP4, PROTEIN, E. Dodson, etc. etc.
Started - Sat Oct 17 00:42:48 1998 User - gerard Mode - interactive Host - sarek ProcID - 9112 Tty - /dev/ttyq17
*** DATAMAN *** DATAMAN *** DATAMAN *** DATAMAN *** DATAMAN *** DATAMAN ***
Reference(s) for this program:
* 1 * T.A. Jones (1992). A, yaap, asap, @#*? A set of averaging programs. In "Molecular Replacement", edited by E.J. Dodson, S. Gover and W. Wolf. SERC Daresbury Laboratory, Warrington, pp. 91-105.
* 2 * G.J. Kleywegt & T.A. Jones (1994). Halloween ... Masks and Bones. In "From First Map to Final Model", edited by S. Bailey, R. Hubbard and D. Waller. SERC Daresbury Laboratory, Warrington, pp. 59-66.
* 3 * G.J. Kleywegt & T.A. Jones (1996). xdlMAPMAN and xdlDATAMAN - programs for reformatting, analysis and manipulation of biomacromolecular electron-density maps and reflection data sets. Acta Cryst D52, 826-828. [http://www.iucr.ac.uk/journals/acta/tocs/actad/1996/actad5204.html]
* 4 * G.J. Kleywegt & A.T. Brunger (1996). Checking your imagination: applications of the free R value. Structure 4, 897-904. [http://www4.ncbi.nlm.nih.gov/htbin-post/Entrez/query?uid=8805582&form=6&db=m&Dopt=r]
* 5 * G.J. Kleywegt & R.J. Read (1997). Not your average density. Structure 5, 1557-1569. [http://www4.ncbi.nlm.nih.gov/htbin-post/Entrez/query?uid=9438862&form=6&db=m&Dopt=r]
* 6 * G.J. Kleywegt & T.A. Jones (2037 ?). Convenient single and multiple crystal real-space averaging. To be published ???
* 7 * G.J. Kleywegt & T.A. Jones (1999 ?). Chapter 25.2.6. O and associated programs. Int. Tables for Crystallography, Volume F. To be published.
==> For manuals and complete references, visit: ==> http://alpha2.bmc.uu.se/usf
*** DATAMAN *** DATAMAN *** DATAMAN *** DATAMAN *** DATAMAN *** DATAMAN ***
Allocate data sets of size : ( 100000) Max number of data sets : ( 10) Max nr of data sets : ( 10) Max nr of reflections per set : ( 100000) Max nr of symmetry operators : ( 96)
=> Random number generator initialised with seed : 0
DATAMAN options :
? (list options) ! (comment) QUit $ shell_command & symbol value & ? (list symbols) @ macro_file ZP_restart setsize numsets REad set file [type [format]] WRite set file [type [format [which]]] DElete set RAmp_odl set file ramp_option
LIst set STats set HIsto set which x1 x2 x3 [...] SHow_hkl set criterion operand value CEll set a b c al be ga ANnotate set "text" SYmmop set o_file TYpe_hkl set start end step SPecial set hkl_type RSym_hkl_khl set ABsences set [list_or_kill] RInt set PArity_test set FIll_in set nbins
TWin_stats set GEmini set plotf1 plotf2 LAue newset set laue_group SOrt_hkl newset set hkl_order KIll_hkl set criterion operand value PRod_plus set which prod plus ODd_kill set h_k_l EVen_kill set h_k_l CAlc set what TEmp_factor set value CHange_index set newh newk newl ROgue_kill set h1 k1 l1 [...] NOise set nbins min% max% DUplicate newset set HEmisphere newset set resolution ASym_unit newset set resol laue_group
WIlson set1 set2 plotf1 plotf2 step DF newset set1 set2 COmpare set1 set2 MErge newset set1 set2 how
RFree INit seed RFree LIst set RFree GEnerate set %_or_# RFree REset set RFree SHell set %_or_# nbins RFree COmplete set nsets basename RFree GSheldrick set nth RFree SPheres set %_or_# radius RFree TRansfer set old_set RFree ADjust set new% RFree FIll_bins set target% nbins RFree CUt_bins set target% nbins RFree BIn_list set nbins
EStimate_unique set resol latt nasu EFfective_resolution set latt nasu GUess MW nres GUess NRes MW GUess VM set nres nasu nncs GUess COmpl set res1 res2 latt nasu GUess RHo set latt nasu nncs nres
SCatter_plot set file hori vert BIn_plot set file hori vert bin HKl_aniso_plot set file DOuble_plot set1 set2 file hor ver bin
Max nr of data sets : ( 10) Max nr of reflections per set : ( 100000) Max nr of symmetry operators : ( 96)
DATAMAN > ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Example of a DATAMAN macro:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- ! rfree_shell.datmac ! ! select test set reflections in thin resolution shells ! ! Enter HKL file name read myset ! ! Enter cell constants cell myset ! ! calculate resolution for each reflection calc myset resol ! ! reset any previous TEST flags rfree reset myset ! ! Enter percentage or number of TEST reflections, then number of shells rfree shell myset ! ! show some statistics stats myset ! ! save in X-PLOR format write myset rfree.rxplor rxplor ! ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
When executed, this gives:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > @rfree_shell.datmac ... Opened macro file : (rfree_shell.datmac) ... On unit : ( 61) > (! rfree_shell.datmac) > (!) > (! select test set reflections in thin resolution shells) > (!) > (! Enter HKL file name) > (read myset) File name ? (not_saved_yet) ../crabp.hkl File : (../crabp.hkl) Type : (HKLFS) Format : (*) Nr of reflections read : ( 9360) Nr of WORK reflections : ( 9360) Nr of TEST reflections : ( 0) Percentage TEST data : ( 0.000) This is NOT an Rfree dataset WARNING - less than 500 TEST reflections ! > (!) > (! Enter cell constants) > (cell myset) Value for cell 1 ? (100.000) 41.9 Value for cell 2 ? (100.000) 41.9 Value for cell 3 ? (100.000) 202.7 Value for cell 4 ? (90.000) Value for cell 5 ? (90.000) Value for cell 6 ? (90.000) Cell : ( 41.900 41.900 202.700 90.000 90.000 90.000) Volume (A3) : ( 3.559E+05) > (!) > (! calculate resolution for each reflection) > (calc myset resol) Calc : (MYSET) Cell volume : ( 3.559E+05) Lowest resolution : ( 32.291) Highest resolution : ( 2.504) > (!) > (! reset any previous TEST flags) > (rfree reset myset) Rfree reset: (MYSET) Nr of WORK reflections : ( 9360) Nr of TEST reflections : ( 0) Percentage TEST data : ( 0.000) This is NOT an Rfree dataset WARNING - less than 500 TEST reflections ! > (!) > (! Enter percentage or number of TEST reflections, then number of shells) > (rfree shell myset) Percentage TEST data ? (10.00000) 1000 Converted to percentage : ( 10.684) Number of resolution bins ? ( 15) 25 Rfree shell: (MYSET) Encoding reflections of this set ... Sorting reflections by resolution ... Nr of reflections : ( 9360) Nr of resolution shells : ( 25) Reflections per shell : ( 374) Percentage TEST reflect. : ( 10.684) Test reflections / shell : ( 39)-> Real shell # 1 Resolution = 2.574 A - 2.504 A TEST Shell # 1 Resolution = 2.550 A - 2.545 A First HKL = 6 0 74 Last HKL = 13 10 7 ... -> Real shell # 25 Resolution = 22.275 A - 7.700 A TEST Shell # 25 Resolution = 9.876 A - 9.318 A First HKL = 3 3 0 Last HKL = 3 2 13
Nr of WORK reflections : ( 8335) Nr of TEST reflections : ( 1025) Percentage TEST data : ( 10.951) This is an Rfree dataset > (!) > (! show some statistics) > (stats myset) Stats : (MYSET)
Item Minimum Maximum Average Sdv Var ==== ======= ======= ======= === === H 1 16 8.609 3.229 10.426 K -11 11 0.247 4.377 19.162 L 0 78 28.816 18.623 346.798 Fobs 4.690E+00 5.614E+02 6.436E+01 4.656E+01 2.168E+03 SigFo 1.242E+00 6.052E+01 7.378E+00 3.784E+00 1.432E+01 Reso 2.504 32.291 3.940 1.982 3.929 Fo/Sig 4.077E-01 1.087E+02 1.275E+01 1.298E+01 1.685E+02
Correlation Fobs-SigFo : ( -0.336) Correlation Fobs-Fo/Sig : ( 0.807) Correlation SigFo-Fo/Sig : ( -0.604)
Nr of reflections : ( 9360) Nr of WORK reflections : ( 8335) Nr of TEST reflections : ( 1025) Percentage TEST data : ( 10.951) This is an Rfree dataset > (!) > (! save in X-PLOR format) > (write myset rfree.rxplor rxplor) Nr of WORK reflections : ( 8335) Nr of TEST reflections : ( 1025) Percentage TEST data : ( 10.951) This is an Rfree dataset File : (rfree.rxplor) Type : (RXPLOR) Format : ((' INDEX=',3i6,' FOBS=',f10.3,' SIGMA=',f10.3,' TEST=',i3)) Write WORK and TEST set Nr of reflections stored : ( 9360) Nr of reflections written : ( 9360) CPU total/user/sys : 3.0 2.4 0.6 > (!) ... End of macro file ... Control returned to terminal ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
This command can be used to manipulate symbols. These are probably
only useful for advanced users who want to write fancier macros.
The command can be used in three ways:
(1) & ? -> lists currently defined symbols
(2) & symbol value -> sets "SYMBOL" to "value"
(3) & symbol -> prompts the user to supply a value for "SYMBOL"
(even if the program is executing a macro)
A few symbols are predefined:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > & ? Nr of defined symbols : ( 4) Symbol PROGRAM : (DATAMAN) Symbol VERSION : (960517/4.1) Symbol START_TIME : (Fri May 17 20:30:11 1996) Symbol USERNAME : (gerard) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
The symbol mechanism is fairly simplistic and has some limitations:
- max length of a symbol name is 20 characters
- max length of a symbol value is 80 characters
- max number of symbols is 100
- symbols can not be deleted, but they can be redefined
- symbol values are accessed by supplying $SYMBOL_NAME as an
argument on the command line; the line that you type on the terminal
(or in a macro) is parsed once; if there are additional parameters
which the program prompts you for, you cannot use symbols for those
- only one substitution per argument (e.g., "$file1 $file2" will
lead to a substituion of the entire argument by the value of
symbol FILE1 only !)
- command names (first argument on any command line) cannot be
replaced by a symbol (e.g.: "$command $arg1 $arg2" is not valid)
- symbols may be equated to each other, e.g. "& file2 $file1" will
give FILE2 the same value as FILE1
- symbol substitution is not recursive (e.g., if you set the value
of FILE2 to be "$file1", any reference to $FILE2 will be replaced
by "$file1", not by the value of FILE1
- symbols on comment lines (starting with "!") are not expanded
- symbols on system command lines (starting with "$") are not expanded
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > $ xterm & ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
The following file types and formats are supported (use "?" as the type to get an up-to-date listing):
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
File type: Required items: Default format: Free format?
---------- --------------- --------------- ------------
SHELXS h,k,l,F,S (3i4,2f8.2) no
XPLOR h,k,l,F (S) [automatic] n/a
PROTEIN h,k,l,F free yes
MKLCF h,k,l,intF,intS free yes
HKLFS (def) h,k,l,F,S free yes
RFREE h,k,l,F,S,T free yes
RXPLOR h,k,l,F,T (S) [automatic] n/a
ELEANOR h,k,l,F,S,1.0-T free yes
MTZDUMP h,k,l,F,S free yes
TNT h,k,l,F,S (a4,3i4,2f8.1) no
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
If you supply file type "*", HKLFS will be used. If you supply format "*", the program will read in free format (except for SHELXS, which has a fixed format and XPLOR, where the program extracts the relevant information itself).
If you (want to) have Is instead of Fs, use the CAlc command (I2F or F2I) to inter-convert them.
T is a free R-factor flag. DATAMAN uses the same convention as X-PLOR: work data = 0, test data = 1. The CCP4 convention is supported through file format ELEANOR, where (1.0 - T) is read/written (i.e., a real instead of an integer number).
MTZDUMP expects an output file from MTZDUMP as input. Some of the information from this file will be listed. Create such a file as follows:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- unix > mtzdump hklin q.mtz > q.dump << EOF nref 1000000 symm go EOF ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Note that TNT phases and FOMs are lost upon reading into DATAMAN !
From version 3.4 onward: new routine to read XPLOR reflection files (same for XPLOR and RXPLOR; TEST flags are recognised automatically). The new routine can handle multi-line files and is compatible with XPLOR 3.x and 4.x.
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > re m1 ? ?Supported formats: SHELXS -> sets type HKLFS, format (3i4,2f8.2) PROTEIN -> sets type PROTEIN, user format or (*) MKLCF -> sets type MKLCF, user format or (*) HKLFS -> sets type HKLFS, user format or (*) RFREE -> sets type RFREE, user format or (*) ELEANOR -> sets type ELEANOR, user format or (*) XPLOR -> sets type XPLOR, format (*) RXPLOR -> sets type RXPLOR, format (*) TNT -> sets type TNT, format (*) MTZDUMP -> MTZDUMP output file, user format or (*) * -> sets type HKLFS, user format or (*)
DATAMAN > re m6 /home/gerard/proteins/eg1/hkl/eg1_36_rfree_solv.xplor xplor File : (/home/gerard/proteins/eg1/hkl/eg1_36_rfree_solv.xplor) Type : (XPLOR) Format : (*) >>> (DECLARE NAME FOBS DOMAIN RECIPROCAL TYPE COMP END) >>> (DECLARE NAME FCALC DOMAIN RECIPROCAL TYPE COMP END) >>> (DECLARE NAME FBULK DOMAIN RECIPROCAL TYPE COMP END) >>> (DECLARE NAME SIGMA DOMAIN RECIPROCAL TYPE REAL END) >>> (DECLARE NAME TEST DOMAIN RECIPROCAL TYPE INTE END) Nr of lines read : ( 23355) Nr of reflections read : ( 11675) Nr of WORK reflections : ( 10733) Nr of TEST reflections : ( 942) Percentage TEST data : ( 8.069) This is an Rfree dataset CPU total/user/sys : 10.9 10.8 0.1 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > re m2 q mtzdump File : (q) Type : (MTZDUMP) Format : (*) Scanning MTZDUMP file > 1### CCP PROGRAM SUITE: MTZDUMP VERSION 2.8: 10/05/94### > User: gerard Run date: 22/10/94 Run time:18:59:00 > Status: READONLY Filename: hcrabp1_reproc.mtz > * Number of Columns = 5 > * Number of Reflections = 7104 > * Space group = P43 (number 78) > Number of reflections in the file 7104 Found start of reflection list Nr of reflections read : ( 7104) Nr of WORK reflections : ( 7104) Nr of TEST reflections : ( 0) Percentage TEST data : ( 0.000) This is NOT an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > re m2 test.tnt tnt File : (test.tnt) Type : (TNT) Format : (*) TNT phases and FOMs ignored ! Skipped : (REM CREATED BY DATAMAN V. 940721/2.5 AT FRI JUL 22 00:43:42 1994 FOR USER GERARD) Nr of reflections read : ( 200) Nr of WORK reflections : ( 200) Nr of TEST reflections : ( 0) Percentage TEST data : ( 0.000) This is NOT an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
From version 3.6 onward, there is another optional argument with which you can select whether all reflections should be written, or just the TEST set or only the WORK set. One character suffices (W for WORK, T for TEST, anything else for ALL reflections). You can use this to create separate files, e.g. for calculation of Rfree with TNT.
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
File type: Default format: Free format? Rfree-flag?
---------- --------------- ------------ -----------
SHELXS (3i4,2f8.2) no no
XPLOR fixed XPLOR fmt n/a no
PROTEIN (3i6,f10.3) yes no
MKLCF (3i6,2i10) yes no
HKLFS (3i6,2f10.3) yes no
RFREE (3i6,2f10.3,i2) yes yes
RXPLOR fixed XPLOR fmt n/a yes
ELEANOR (3i6,2f10.3,f4.1) yes (1.0-flag)
TNT fixed TNT format n/a no
CIF economical n/a yes
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Note that all phases for TNT files are set to 1000.0 and all FOMs to 0.0. Also note that TNT expects reflections to be sorted with L varying fastest and H slowest; this is NOT checked !
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > wr m1 q ? Nr of WORK reflections : ( 2687) Nr of TEST reflections : ( 272) Percentage TEST data : ( 9.192) This is an Rfree datasetSupported formats: SHELXS -> sets type HKLFS, format (3i4,2f8.2) PROTEIN -> sets type PROTEIN, user format or (*) MKLCF -> sets type MKLCF, user format or (3i6,2i10) HKLFS -> sets type HKLFS, user format or (*) RFREE -> sets type RFREE, user format or (*) ELEANOR -> sets type ELEANOR, user format or (*) XPLOR -> sets type XPLOR, format (*) RXPLOR -> sets type RXPLOR, format (*) TNT -> sets type TNT, format (*) * -> sets type HKLFS, user format or (*) Default format HKLFS/PROTEIN is (3i6,2f10.3)
DATAMAN > wr m1 q.xplor rxplor Nr of WORK reflections : ( 2687) Nr of TEST reflections : ( 272) Percentage TEST data : ( 9.192) This is an Rfree dataset File : (q.xplor) Type : (RXPLOR) Format : ((' INDEX=',3i6,' FOBS=',f10.3,' SIGMA=',f10.3,' TEST=',i3)) Nr of reflections written : ( 2959) CPU total/user/sys : 3.8 3.6 0.2 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > wr m1 test.tnt tnt
Nr of WORK reflections : ( 200)
Nr of TEST reflections : ( 0)
Percentage TEST data : ( 0.000)
This is NOT an Rfree dataset
File : (test.tnt)
Type : (TNT)
Format : (('HKL ',3i4,2f8.1,' 1000.0 0.0000'))
TNT phases set to 1000.0, FOMs to 0.0 !
Nr of reflections written : ( 200)
DATAMAN > $ head -5 test.tnt
REM Created by DATAMAN V. 940721/2.5 at Fri Jul 22 00:43:42 1994 for user gerard
HKL 1 1 1 67.4 37.2 1000.0 0.0000
HKL 2 0 0 47.5 29.9 1000.0 0.0000
HKL 2 0 1 2379.3 33.2 1000.0 0.0000
HKL 2 0 2 4917.0 94.7 1000.0 0.0000
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > wr m1 qt.tnt tnt * t
Nr of WORK reflections : ( 183)
Nr of TEST reflections : ( 17)
Percentage TEST data : ( 8.500)
This is an Rfree dataset
WARNING - less than 500 TEST reflections !
File : (qt.tnt)
Type : (TNT)
Format : (('HKL ',3i4,2f8.1,' 1000.0 0.0000'))
Write TEST set only
TNT phases set to 1000.0, FOMs to 0.0 !
Nr of reflections stored : ( 200)
Nr of reflections written : ( 17)
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > wr m1 acbp.cif cif Nr of WORK reflections : ( 7056) Nr of TEST reflections : ( 797) Percentage TEST data : ( 10.149) This is an Rfree dataset File : (acbp.cif) Type : (CIF) Format : ((3i10,1p,2e15.6,i10)) Write WORK and TEST set Nr of reflections stored : ( 7853) Nr of reflections written : ( 7853) CPU total/user/sys : 6.3 6.3 0.1 DATAMAN > $ head -20 acbp.cif ; tail -10 acbp.cif ; acbp.cif Created by DATAMAN V. 951107/3.7.2 at Tue Nov 7 23:20:48 1995 for user gerard ;data_r0zzzsf
loop_ _refln.index_h _refln.index_k _refln.index_l _refln.F_meas_au _refln.F_sigma_au _refln.status
0 0 19 3.532600E+02 1.654300E+02 o 0 0 20 1.949980E+04 1.551900E+03 o 0 0 22 5.338000E+02 2.104400E+02 o 0 0 23 3.809400E+02 1.802800E+02 o 0 0 24 1.322140E+04 1.043980E+03 o 17 5 3 2.982040E+03 1.606700E+02 f 17 5 4 2.465410E+03 1.450900E+02 o 17 5 5 1.558960E+03 1.350500E+02 o 17 5 6 1.748640E+03 1.261000E+02 o 17 5 7 1.514660E+03 1.097800E+02 o
; This file should contain 7853 reflections ;
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > dup m2 m1 Nr of WORK reflections : ( 16012) Nr of TEST reflections : ( 0) Percentage TEST data : ( 0.000) This is NOT an Rfree dataset WARNING - fewer than 500 TEST reflections ! DATAMAN > li m2List : (M2) Number of reflections : 16012 File name : not_saved_yet Label : Copied from M1 Cell constants not supplied Symmetry operators not supplied Resolution has NOT been calculated (A)centrics have NOT been deduced Orbital multiplicities NOT calculated This is NOT an Rfree dataset There are UNSAVED changes ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > re m1 dump.cns cns ... DATAMAN > cell m1 78.990 78.990 38.020 90.00 90.00 90.00 ... DATAMAN > hemi m2 m1 2.0 Generate : (Hemisphere) Resolution : ( 2.000) Laue group : ( 3) Cell : ( 78.990 78.990 38.020 90.000 90.000 90.000) Cell volume : ( 2.372E+05) Hmax : ( 40) Kmax : ( 40) Lmax : ( 20) Nr of reflections generated : ( 62083) Lowest resolution : ( 78.990) Highest resolution : ( 2.000) Nr of WORK reflections : ( 62083) Nr of TEST reflections : ( 0) Percentage TEST data : ( 0.000) This is NOT an Rfree dataset WARNING - fewer than 500 TEST reflections ! ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > re m1 dump.cns cns
...
DATAMAN > cell m1 78.990 78.990 38.020 90.00 90.00 90.00
...
DATAMAN > asym m2 m1 2.0 8
Generate : (Asymmetric unit)
Resolution : ( 2.000)
Laue group : ( 8)
Cell : ( 78.990 78.990 38.020 90.000 90.000 90.000)
Cell volume : ( 2.372E+05)
Hmax : ( 40)
Kmax : ( 40)
Lmax : ( 20)
Nr of reflections generated : ( 8591)
Lowest resolution : ( 78.990)
Highest resolution : ( 2.000)
Nr of WORK reflections : ( 8591)
Nr of TEST reflections : ( 0)
Percentage TEST data : ( 0.000)
This is NOT an Rfree dataset
WARNING - fewer than 500 TEST reflections !
DATAMAN > sy m2 p43212
Try to open as : (p43212)
...
Unique symmops : ( 1 2 3 4 5 6
7 8)
DATAMAN > abs m2 kill
Kill systematic absences for : (M2)
# 1 HKL 0 0 1 Fo, S(Fo) = 1.0000E+00 0.0000E+00 Test 0
# 2 HKL 0 0 2 Fo, S(Fo) = 1.0000E+00 0.0000E+00 Test 0
...
# 8573 HKL 39 0 0 Fo, S(Fo) = 1.0000E+00 0.0000E+00 Test 0
Nr of systematic absences : ( 35)
Nr of reflections left : ( 8556)
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > list * List : (M1) Number of reflections : 2959 File name : q.xplor Label : Read from rfree.xplor Cell : 80.800 80.800 80.800 90.000 90.000 90.000 Symmetry operators not supplied Resolution has been calculated (A)centrics have NOT been deduced Orbital multiplicities NOT calculated This is an Rfree dataset There are no unsaved changes ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > st m6 Stats : (M6)Item Minimum Maximum Average Sdv Var ==== ======= ======= ======= === === H 0 28 14.330 6.085 37.028 K 0 19 6.075 4.619 21.336 L 0 55 22.172 13.337 177.884 Fobs 8.721E+01 3.164E+04 4.795E+03 3.260E+03 1.063E+07 SigFo 1.893E+01 2.560E+03 2.877E+02 1.736E+02 3.015E+04 Reso 3.600 37.466 5.385 2.572 6.617 Fo/Sig 1.346E+00 7.861E+01 2.192E+01 1.544E+01 2.384E+02
Correlation Fobs-SigFo : ( -0.007) Correlation Fobs-Fo/Sig : ( 0.663) Correlation SigFo-Fo/Sig : ( -0.563)
Nr of reflections : ( 11675) Nr of WORK reflections : ( 10733) Nr of TEST reflections : ( 942) Percentage TEST data : ( 8.069) This is an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > histo s1 fobs 1 5 10 50 100 500 Histrogram limits : ( 1.000E+00 5.000E+00 1.000E+01 5.000E+01 1.000E+02 5.000E+02) Histogram : (S1)Nr of values < 1.00 : 0 Nr of values >= 5.00 and < 10.00 : 249 Nr of values >= 10.00 and < 50.00 : 5471 Nr of values >= 50.00 and < 100.00 : 1693 Nr of values >= 100.00 and < 500.00 : 107 Nr of values >= 500.00 : 0 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > sh m1 fob < 75 Show_hkl : (M1) Nr of reflections : ( 2959) Show reflection if : (FOB < 75.00000) # 16 HKL 1 1 1 Fo, S(Fo) = 5.8090E+01 2.8220E+01 Test 0 # 18 HKL 1 3 1 Fo, S(Fo) = 4.5230E+01 2.2870E+01 Test 0 # 20 HKL 1 4 1 Fo, S(Fo) = 5.6580E+01 2.8470E+01 Test 0 # 69 HKL 1 5 2 Fo, S(Fo) = 7.0030E+01 3.5380E+01 Test 0 # 432 HKL 2 3 6 Fo, S(Fo) = 6.0350E+01 2.6960E+01 Test 0 Nr of reflections listed : ( 5) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > ce m1 41.6 41.6 202.4 90 90 90 Cell : ( 41.600 41.600 202.400 90.000 90.000 90.000) Volume (A3) : ( 3.503E+05) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > an m1 "xplor 3.2 a dataset hcrabp2 p213 raxis denzo" DATAMAN > li m1 List : (M1) Number of reflections : 2959 File name : q.xplor Label : xplor 3.2 a dataset hcrabp2 p213 raxis denzo Cell : 80.800 80.800 80.800 90.000 90.000 90.000 ... ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > sym m1 p213.sym Opening O datablock : (p213.sym) Datablock : (.SPACE_GROUP_OPERATORS) Data type : (R) Number : (144) Format : ((3F10.5)) Nr of symmetry operators : ( 12)Nr of spacegroup symmetry operators : 12 SYMOP 1 = 1.0000 0.0000 0.0000 0.000 0.0000 1.0000 0.0000 0.000 0.0000 0.0000 1.0000 0.000 Determinant of rotation matrix = 1.000000 Rotation angle = 0.000000 SYMOP 2 = -1.0000 0.0000 0.0000 0.500 0.0000 -1.0000 0.0000 0.000 0.0000 0.0000 1.0000 0.500 Determinant of rotation matrix = 1.000000 Rotation angle = 180.000000 ... SYMOP 12 = 0.0000 -1.0000 0.0000 0.500 0.0000 0.0000 -1.0000 0.000 1.0000 0.0000 0.0000 0.500 Determinant of rotation matrix = 1.000000 Rotation angle = 120.000008 Unique symmops : ( 1 2 3 4 5 6 7 8 9 10 11 12) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Type: Meaning: Requires:
----- -------- ---------
R(esol) resolution (A) unit-cell constants
C(entr) centrics and acentrics symmetry operators
O(rbit) orbital multiplicity symmetry operators
I(2F) go from intensities to Fs -
F(2I) go from Fs to intensities -
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
* Resolution is calculated in the usual way from the HKLs and the unit-cell constants.
* Centric reflections are deduced using the simple definition of Gerard Bricogne: (hkl) is centric if there is an operation A, such that A(hkl) = -(hkl), where A is the transpose of the rotation matrix of a unique symmetry operator of the spacegroup, and "-(hkl)" is the Friedel-mate of (hkl).
* The orbital multiplicity is the number of DISTINCT reflections which are equivalent to (hkl) when applying all unique symmetry operators PLUS Friedel expansion to (hkl). (For acentric reflections, this will be twice the number of unique symmetry operators; for acentric and axial reflections, this number will be lower.)
* I2F: uses the approximations: F ~ SQRT (I), and Sigma (F) = Sigma (I) / (2.0 * F). This is only done for reflections with I > 0; if there are zero or negative intensities they are not changed and a warning is printed (use "kill * fob < 0.0001" to get rid of them).
* F2I: uses the approximations: I ~ F * F, and Sigma (I) = 2.0 * F * Sigma (F). This is only done for reflections with F > 0; if there are zero or negative amplitudes they are not changed and a warning is printed (use "kill * fob < 0.0001" to get rid of them).
NOTE: DATAMAN is clever enough to keep track of what it knows about each dataset (cell constants, symmetry operators, resolution, etc.), so it will issue error messages if you haven't supplied sufficient information for a certain calculation.
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > ca m1 res Calc : (M1) Cell volume : ( 5.275E+05) Lowest resolution : ( 46.650) Highest resolution : ( 3.219) DATAMAN > ca * cen Calc : (M1) Nr of reflections : ( 2959) Nr of unique symmops : ( 12) Nr of acentric reflections : ( 2493) Nr of centric reflections : ( 466) CPU total/user/sys : 2.1 2.1 0.0 DATAMAN > ca * orb Calc : (M1) Nr of reflections : ( 2959) Nr of unique symmops : ( 12) There are 2485 reflections with O.M. 24 There are 451 reflections with O.M. 12 There are 8 reflections with O.M. 8 There are 15 reflections with O.M. 6 CPU total/user/sys : 3.6 3.6 0.0 DATAMAN > cal s2 orb Calc : (S2) ERROR --- I don't know the symmops ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
This command allows you to remove reflections with:
- very low Fobs : kill set fobs < 1
- very high Fobs: kill set fobs > 100000
- Fobs less than X times their Sigma: kill set f/s < 2
In addition, it can be used to cut out a certain resolution range:
- low-resolution cut-off : kill set reso > 10.0
- high-resolution cut-off: kill set reso < 2.5
NOTE: if either NONE or ALL of the reflections would be deleted by a KILL operation, DATAMAN returns with an error message and NO reflections are deleted !
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > ki m1 res > 10 Kill_hkl : (M1) Nr of reflections before : ( 2959) Kill reflection if : (RES > 10.00000) Nr of reflections after : ( 2880) Nr of WORK reflections : ( 2615) Nr of TEST reflections : ( 265) Percentage TEST data : ( 9.201) This is an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > pr Which set ? (M1) Which [Fobs|Sigfo|Both] ? (FOB) both Prod ? (1.0) 10 Plus ? (0.0) Prod_plus : (M1) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
It works as follows:
Over a number of resolution bins, the average intensity (note that intensity is the square of the structure-factor amplitude !) is computed for both datasets, by calculating:
<I> = SUM (Fobs ** 2) / SUM (orbital_mult)
Then, LOG (<I2>/<I1>) is "plotted" versus (sin(theta)/lambda)**2, and a weighted least-squares line is determined through the data points. The slope of this line yields a correction temperature factor which must be applied to the Fobs of the second dataset; similarly, the intercept yields a scale factor.
You will obtain two plot files (which can be displayed and converted
into PostScript by O2D), one showing <I> for each dataset as a function
of (sin(theta)/lambda)**2 bin, the other showing the plot of LOG (<I2>/<I1>)
and the least-squares line as a function of (sin(theta)/lambda)**2 bin.
Make PostScript files with O2D or OMAC/o2dps.
View them with GhostView or GhostScript and print them with:
print qms w1.ps
If you repeat this operation (maybe twice), you should soon get a scale of 1.0 and a temperature factor of 0.0; the first plot should display similar profiles for both datasets and the second should yield a flat line at Y=0.
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > wil m2 m1 w11.plt w12.plt 0.002
Wilson scaling - G. Bricogne
Max nr of bins : ( 64)
Min nr of bins : ( 10)
Bin width : ( 2.000E-03)
Min 4 * (sin(theta)/lambda)**2 : ( 1.011E-02)
Max 4 * (sin(theta)/lambda)**2 : ( 1.735E-01)
F's put on same scale+temp by Wilson plot :
W SCALE = 0.98108E-01
W BTEMP = -31.180
Nr of bins used : ( 22)
Step size for bins : ( 2.000E-03)
Applying scale to set 2
Bin NF1 NF2 SSQ1 SSQ2 <I1> <I2> LOG<I2>/<I1> 4(SIN(T)/L)^2
2 1416 1854 1.8825E+11 2.3256E+13 1.3294E+08 1.2544E+10 4.5470E+00 3.0000E-03
3 3176 3710 4.3035E+11 3.5022E+13 1.3550E+08 9.4398E+09 4.2437E+00 5.0000E-03
4 3720 4326 5.4386E+11 4.1410E+13 1.4620E+08 9.5724E+09 4.1817E+00 7.0000E-03
12 7892 7952 7.6624E+11 1.9890E+13 9.7091E+07 2.5013E+09 3.2489E+00 2.3000E-02
13 8360 840 5.9398E+11 1.4115E+12 7.1050E+07 1.6803E+09 3.1634E+00 2.5000E-02
Comparison of <I1> and <I2> :
Correlation coefficient : ( 0.706)
Scaled R w.r.t. <I1> : ( 3.113E-01)
Scaled R w.r.t. <I2> : ( 3.113E-01)
RMS difference : ( 8.736E+09)
...
DATAMAN > wil m2 m1 w21.plt w22.plt 0.002
Wilson scaling - G. Bricogne
Max nr of bins : ( 64)
Min nr of bins : ( 10)
Bin width : ( 2.000E-03)
Min 4 * (sin(theta)/lambda)**2 : ( 1.011E-02)
Max 4 * (sin(theta)/lambda)**2 : ( 1.735E-01)
F's put on same scale+temp by Wilson plot :
W SCALE = 0.99597E+00
W BTEMP = -0.322
Nr of bins used : ( 22)
Step size for bins : ( 2.000E-03)
Applying scale to set 2
Bin NF1 NF2 SSQ1 SSQ2 <I1> <I2> LOG<I2>/<I1> 4(SIN(T)/L)^2
2 1416 1854 1.8825E+11 2.7544E+11 1.3294E+08 1.4857E+08 1.1111E-01 3.0000E-03
3 3176 3710 4.3035E+11 4.5696E+11 1.3550E+08 1.2317E+08 -9.5404E-02 5.0000E-03
...
12 7892 7952 7.6624E+11 8.0277E+11 9.7091E+07 1.0095E+08 3.8994E-02 2.3000E-02
13 8360 840 5.9398E+11 6.0982E+10 7.1050E+07 7.2598E+07 2.1552E-02 2.5000E-02
Comparison of <I1> and <I2> :
Correlation coefficient : ( 0.984)
Scaled R w.r.t. <I1> : ( 4.969E-02)
Scaled R w.r.t. <I2> : ( 4.969E-02)
RMS difference : ( 1.011E+07)
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > me m4 m1 m3 ?
Select one of:
SIG = sigma weighting: Fnew = (S2*F1+S1*F2), Snew = 2*S1*S2/(S1+S2)
AVE = average: Fnew = (F1+F2)/2, Snew = 1/2*SQRT(S1^2+S2^2)
COM = complement: new set = set1 + all data from set2 not in set1
DATAMAN > merge m4 m1 m3 complement
Merging Set 1 : (M1)
and Set 2 : (M3)
Method : (COM)
Sets *assumed* to be scaled together
Encoding reflections of set 1 ...
Encoding reflections of set 2 ...
Generating merged dataset ...
Almost done ...
HKLs only in set 1 : ( 0)
HKLs only in set 2 : ( 379)
HKLs in both sets : ( 8177)
Total nr of HKLs : ( 8556)
Comparison for Set 1 and Set 2 Fobs :
Correlation coefficient : ( 0.000)
Shape similarity : ( 0.794)
Unscaled R w.r.t. <F1> : ( 9.951E-01)
Unscaled R w.r.t. <F2> : ( 2.047E+02)
Scaled R w.r.t. <F1> : ( 5.649E-01)
Scale factor : ( 2.057E+02)
Scaled R w.r.t. <F2> : ( 5.649E-01)
Scale factor : ( 4.862E-03)
RMS difference : ( 2.583E+02)
Rmerge = SUM |F1-F2| / SUM |F1+F2|
Value of Rmerge : ( 0.990)
Nr of WORK reflections : ( 8556)
Nr of TEST reflections : ( 0)
Percentage TEST data : ( 0.000)
This is NOT an Rfree dataset
WARNING - fewer than 500 TEST reflections !
The new dataset is UNSORTED !
CPU total/user/sys : 1.6 1.6 0.0
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Fobs = Fobs(nat) - Fobs(der) [or vice versa; doesn't matter]
Sig = SQRT (sig(nat)**2 + sig(der)**2)
NO checks are made to see if S1 and S2 are comparable datasets ! Data set S3 inherits the unit cell and symmetry operators from data set S1.
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > df m3 m2 m1 Encoding reflections of set 1 ... Checking reflections of set 2 ... HKLs in native set 1: ( 6723) HKLs in derivative set 2: ( 2880) HKLs in new nat-der set : ( 2638) Nr of WORK reflections : ( 2638) Nr of TEST reflections : ( 0) Percentage TEST data : ( 0.000) This is NOT an Rfree dataset CPU total/user/sys : 4.8 4.8 0.0 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > laue s6 s5 ? LAUE = 1, 1bar, hkl:h>=0 0kl:k>=0 00l:l>=0 LAUE = 2, 1bar, hkl:k>=0 h0l:l>=0 h00:h>=0 LAUE = 3, 1bar, hkl:l>=0 hk0:h>=0 0k0:k>=0 LAUE = 4, 2/m, hkl:k>=0, l>=0 hk0:h>=0 LAUE = 5, 2/m, hkl:h>=0, l>=0 0kl:k>=0 (2-nd sett.) LAUE = 6, mmm, hkl:h>=0, k>=0, l>=0 LAUE = 7, 4/m, hkl:h>=0, k>0, l>=0 with k>=0 for h=0 LAUE = 8, 4/mmm, hkl:h>=0, h>=k>=0, l>=0 LAUE = 9, 3bar, hkl:h>=0, k<0, l>=0 including 00l LAUE = 10, 3bar, hkl:h>=0, k>0 including 00l:l>0 LAUE = 11, 3barm, hkl:h>=0, k>=0 with k<=h; if h=k l>=0 LAUE = 12, 6/m, hkl:h>=0, k>0, l>=0 with k>=0 for h=0 LAUE = 13, 6/mmm, hkl:h>=0, h>=k>=0, l>=0 LAUE = 14, m3, hkl:h>=0, k>=0, l>=0 with l>=h, k>=h for l=h LAUE = 15, m3m, hkl:k>=l>=h>=0 DATAMAN > laue m4 m1 14 Laue : (M1) HKLs in old set : ( 2880) HKLs in new set : ( 2880) HKLs in the new set are UNSORTED ! Nr of WORK reflections : ( 2615) Nr of TEST reflections : ( 265) Percentage TEST data : ( 9.201) This is an Rfree dataset CPU total/user/sys : 3.8 3.8 0.1 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > fill m5 25
4*(sin(theta)/lambda)**2 min : ( 3.205E-04)
4*(sin(theta)/lambda)**2 max : ( 2.500E-01)
Nr of bins : ( 25)
Bin size : ( 9.987E-03)
Bin 4STOLSQ limits Nobs Nfill <Ibin> Ffill
1 0.00032 0.01031 70 23 2.4984E+05 4.9984E+02
2 0.01031 0.02029 120 31 2.0026E+05 4.4751E+02
3 0.02029 0.03028 161 17 1.2098E+05 3.4782E+02
...
21 0.20006 0.21005 463 8 2.1221E+04 1.4567E+02
22 0.21005 0.22004 461 0 2.0900E+04 1.4457E+02
23 0.22004 0.23002 469 5 1.7580E+04 1.3259E+02
24 0.23002 0.24001 481 2 1.4430E+04 1.2012E+02
25 0.24001 0.25000 465 21 1.1875E+04 1.0897E+02
Nr of measured reflections : ( 8177)
Nr of reflections to fill in : ( 379)
Min Nobs/Nfill ratio : ( 3.043)
Max Nobs/Nfill ratio : ( 392.000)
Done
Nr of WORK reflections : ( 8556)
Nr of TEST reflections : ( 0)
Percentage TEST data : ( 0.000)
This is NOT an Rfree dataset
WARNING - fewer than 500 TEST reflections !
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > so m5 m2 khl Sort : (M2) Encoding reflections of old set ... Sorting reflections ... Nr of WORK reflections : ( 6723) Nr of TEST reflections : ( 0) Percentage TEST data : ( 0.000) This is NOT an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
START - first reflection to list; if you supply a value less than 1, it will be set to 1
END - last reflection to list; a value of 0 means "the last reflection" (since you may use a wildcard this is a different number, usually, for each dataset); if this value is less than START, it will be made equal to START; if it exceeds the number of reflections for a set, it will made equal to this number
STEP - the number of reflections to skip between to listings; if this number is zero, it will be set to the value of END minus 1; if it is negative, it means "list -STEP reflections, equally spaced between START and END"
Examples:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
type s1 1 10 1 -> list the first 10 reflections
type s1 11110 0 1 -> list all refl. from 11110 to the end
type s1 0 0 0 -> list the first and the last refl.
type s1 400 0 0 -> list refl. 400 only
type s1 400 400 1 -> list refl. 400 only
type s1 0 0 -10 -> list ten refl. evenly spaced between
the first and the last
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > ty s1 0 0 0Type : (S1) # 1 HKL 0 0 68 Fobs & SigFob = 1.3228E+02 4.4220E+00 # 11116 HKL 16 4 6 Fobs & SigFob = 3.6476E+01 2.0911E+01 DATAMAN > ty s1 0 0 -10
Type : (S1) # 1 HKL 0 0 68 Fobs & SigFob = 1.3228E+02 4.4220E+00 # 1113 HKL 1 3 11 Fobs & SigFob = 6.2385E+01 4.8240E+00 # 2225 HKL 2 5 21 Fobs & SigFob = 1.0126E+02 4.6080E+00 # 3337 HKL 3 7 56 Fobs & SigFob = 5.5640E+01 5.2460E+00 # 4449 HKL 4 10 46 Fobs & SigFob = 2.4554E+01 1.8005E+01 # 5561 HKL 5 15 17 Fobs & SigFob = 4.5699E+01 1.4304E+01 # 6673 HKL 7 4 43 Fobs & SigFob = 3.2842E+01 1.2416E+01 # 7785 HKL 8 9 48 Fobs & SigFob = 4.2854E+01 9.9220E+00 # 8897 HKL 10 4 50 Fobs & SigFob = 3.7612E+01 8.5490E+00 # 10009 HKL 12 4 35 Fobs & SigFob = 5.5335E+01 9.2700E+00 DATAMAN > ty s1 1 10 0
Type : (S1) # 1 HKL 0 0 68 Fobs & SigFob = 1.3228E+02 4.4220E+00 # 10 HKL 0 1 2 Fobs & SigFob = 1.4859E+01 5.9550E+00 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > tw s1 Twin_stats : (S1) Nr of reflections : ( 6491) Acentrics : ( 5399) Centrics : ( 1092)Item Average StDev Min Max ======== ========= ========= ========= ========= |F| all 2.21888E+02 1.51817E+02 2.35400E+01 1.77622E+03 |F| acn 2.18669E+02 1.40776E+02 2.72200E+01 1.26959E+03 |F| cen 2.37800E+02 1.96769E+02 2.35400E+01 1.77622E+03 |I| all 7.22826E+04 1.17248E+05 5.54132E+02 3.15496E+06 |I| acn 6.76340E+04 9.68559E+04 7.40928E+02 1.61186E+06 |I| cen 9.52670E+04 1.86275E+05 5.54132E+02 3.15496E+06 I*I all 1.89719E+10 1.48852E+11 3.07062E+05 9.95376E+12 I*I acn 1.39554E+10 6.07686E+10 5.48975E+05 2.59809E+12 I*I cen 4.37740E+10 3.35720E+11 3.07062E+05 9.95376E+12
<I**2>/<I>**2 for CENTRO : ( 4.823) <I**2>/<I>**2 for NON-CS : ( 3.051) <I**2>/<I>**2 for ALL : ( 3.631)
<F**2>/<F>**2 for CENTRO : ( 1.685) <F**2>/<F>**2 for NON-CS : ( 1.414) <F**2>/<F>**2 for ALL : ( 1.468)
Wilson ratio for CENTRO : ( 0.594) Wilson ratio for NON-CS : ( 0.707) Wilson ratio for ALL : ( 0.681) Wilson ratio non-twinned CENTRO : ( 0.637) Wilson ratio non-twinned NON-CS : ( 0.785) Wilson ratio 1:1-twinned NON-CS : ( 0.885) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > gem s4 p21.ps p22.psREFERENCES:
(1) D.C. Rees, "The Influence of Twinning by Merohedry on Intensity Statistics", Acta Cryst A36, 578-581 (1980) (2) E. Stanley, "The Identification of Twins from Intensity Statistics", J Appl Cryst 5, 191-194 (1972)
Z sampled at : ( 0.100 0.200 0.300 0.400 0.500 0.600 0.700 0.800 0.900 1.000) ALPHA sampled at : ( 0.000 0.100 0.200 0.300 0.500)
Nr of reflections : ( 7559) Acentrics : ( 6662) Centrics : ( 897)
Item Average StDev Min Max ======== ========= ========= ========= ========= |I| all 1.88424E+03 2.43450E+03 1.70825E+00 4.82070E+04 |I| acn 1.80282E+03 2.16455E+03 1.70825E+00 2.15708E+04 |I| cen 2.48896E+03 3.83828E+03 3.35622E+00 4.82070E+04 z all 1.00000E+00 1.29203E+00 9.06597E-04 2.55843E+01 z acn 1.00000E+00 1.20064E+00 9.47541E-04 1.19650E+01 z cen 1.00000E+00 1.54212E+00 1.34844E-03 1.93683E+01
DIST NON-CS : ( 0.085 0.208 0.314 0.388 0.456 0.512 0.560 0.602 0.637 0.669) For ALPHA = 0.00 RMSD to curve = 0.051 and SHAPE MATCH = 0.999 For ALPHA = 0.10 RMSD to curve = 0.081 and SHAPE MATCH = 0.994 For ALPHA = 0.20 RMSD to curve = 0.113 and SHAPE MATCH = 0.987 For ALPHA = 0.30 RMSD to curve = 0.134 and SHAPE MATCH = 0.983 For ALPHA = 0.50 RMSD to curve = 0.150 and SHAPE MATCH = 0.978 Most likely twin fraction : ( 0.000)
DIST CENTRO : ( 0.171 0.279 0.379 0.445 0.517 0.562 0.614 0.653 0.676 0.701) For ALPHA = 0.00 RMSD to curve = 0.039 and SHAPE MATCH = 0.997 For ALPHA = 0.10 RMSD to curve = 0.028 and SHAPE MATCH = 1.000 For ALPHA = 0.20 RMSD to curve = 0.062 and SHAPE MATCH = 0.999 For ALPHA = 0.30 RMSD to curve = 0.086 and SHAPE MATCH = 0.997 For ALPHA = 0.50 RMSD to curve = 0.103 and SHAPE MATCH = 0.996 Most likely twin fraction : ( 0.100) ... ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > ro s1 1 0 67 Rogue_kill : (S1) Rogue : (1 0 67) ERROR --- Rogue hkl not found DATAMAN > ro s1 1 0 18 Rogue_kill : (S1) Rogue : (1 0 18) # 9 HKL 1 0 18 Fobs & SigFob = 7.1601E+01 2.4990E+00 Nr of reflections now : ( 9359) DATAMAN > rog s1 2 0 8 2 1 0 2 2 40 3 -1 40 3 0 2 Rogue_kill : (S1) Rogue : (2 0 8) # 85 HKL 2 0 8 Fobs & SigFob = 4.1400E+02 8.5320E+00 Nr of reflections now : ( 9359) ... Rogue : (3 0 2) # 322 HKL 3 0 2 Fobs & SigFob = 5.6135E+02 7.5750E+00 Nr of reflections now : ( 9355) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
- divide the data in N resolution bins
- for every bin, calculate the average intensity (~ F**2)
- for every reflection in the bin:
o generate a random percentage change in the range provided
o generate a random number to decide on the sign of the change
(i.e., to add or subtract the noise term)
o calculate the change in intensity by multiplying the percentage
change by the average intensity in the bin
o if the resulting intensity is positive, then replace the
current F by the square root of the new intensity
o else, replace the old F by 1/10-th of its old value
- print some statistics
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Note: if you supply minimum and maximum % changes of X1 and X2, the the Rm"(I) ought to be ~(X1 + X2)/2 (see the example below for definitions of the various R factors). In the example below, X1 = 2.5 % and X2 = 7.5 %, and indeed Rm"(I) = 0.05 (i.e., 5%).
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > read m1 crabp.hkl ... DATAMAN > cell m1 42 42 202 90 90 90 ... DATAMAN > cal m1 reso ... DATAMAN > noise Which set ? (M1) Number of bins ? (15) Minimum % noise ? (2.5) Maximum % noise ? (7.5) Copying & encoding reflections ... Sorting reflections by resolution ... Nr of reflections : ( 9360) Nr of resolution shells : ( 15) Reflections per shell : ( 624) Minimum noise % : ( 2.500) Maximum noise % : ( 7.500)-> Real shell # 1 Resolution = 2.609 A - 2.497 A Nr of reflection in shell: ( 624) Average intensity : ( 1.202E+03) ... -> Real shell # 15 Resolution = 32.291 A - 6.535 A Nr of reflection in shell: ( 625) Average intensity : ( 2.160E+04)
Rmerge (F) = SUM |Fold-Fnew| / SUM |Fold+Fnew| Value of Rmerge (F) : ( 0.020) Rm" (F) = SUM |Fold-Fnew| / SUM |Fold| Value of Rm" (F) : ( 0.039) Rmerge (I) = SUM |Iold-Inew| / SUM |Iold+Inew| Value of Rmerge (I) : ( 0.025) Rm" (I) = SUM |Iold-Inew| / SUM |Iold| Value of Rm" (I) : ( 0.050) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > chan s1 h-k k+h -l
New H = H-K
H = 1*H + -1*K + 0*L
New K = K+H
K = 1*H + 1*K + 0*L
New L = -L
L = 0*H + 0*K + -1*L
Re-index : (S1)
First reflection: 1 0 4 => 1 1 -4
Nr of reflections re-indexed : ( 9360)
DATAMAN > chan s1 "+H +K" "k - h" "- l"
New H = +H+K
H = 1*H + 1*K + 0*L
New K = K-H
K = -1*H + 1*K + 0*L
New L = -L
L = 0*H + 0*K + -1*L
Re-index : (S1)
First reflection: 1 1 -4 => 2 0 4
Nr of reflections re-indexed : ( 9360)
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > co m1 m2
Comparing Set 1 = (M1)
and Set 2 = (M2)
Encoding reflections of set 1 ...
Checking reflections of set 2 ...
HKLs in set 1 : ( 9089)
HKLs in set 2 : ( 16012)
HKLs in both : ( 8491)
Correlation coeff Fobs : ( 0.994)
Shape similarity Fobs : ( 0.998)
RMS difference Fo1/Fo2 : ( 7.643E+00)
R=SUM(Fo1-Fo2)/SUM(Fo1): ( 4.507E-02)
R with (Fo1-S*Fo2) : ( 4.511E-02)
where scale S : ( 9.988E-01)
R=SUM(Fo1-Fo2)/SUM(Fo2): ( 4.501E-02)
R with (S*Fo1-Fo2) : ( 4.511E-02)
where scale S : ( 1.001E+00)
Rmerge = SUM |F1-S*F2| / SUM |F1+S*F2|
Value of Rmerge : ( 0.023)
CPU total/user/sys : 3.9 3.9 0.0
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > odd m1 l ODD (M1) Nr of reflections before : ( 9360) Kill reflection if : (L ODD) Nr of reflections after : ( 4728) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > even m1 k EVEN (M1) Nr of reflections before : ( 4728) Kill reflection if : (K EVEN) Nr of reflections after : ( 1243) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > re m1 acbp_8_9.hkl DATAMAN > sy m1 p41.o DATAMAN > abs m1Systematic absences for : (M1) # 1 HKL 0 0 19 Fo, S(Fo) = 3.5326E+02 1.6543E+02 Test 0 # 3 HKL 0 0 22 Fo, S(Fo) = 5.3380E+02 2.1044E+02 Test 0 # 4 HKL 0 0 23 Fo, S(Fo) = 3.8094E+02 1.8028E+02 Test 0 # 6 HKL 0 0 25 Fo, S(Fo) = 6.1606E+02 2.6389E+02 Test 0 # 7 HKL 0 0 26 Fo, S(Fo) = 4.7512E+02 2.1109E+02 Test 0 # 8 HKL 0 0 27 Fo, S(Fo) = 4.6304E+02 2.1279E+02 Test 0 # 9 HKL 0 0 29 Fo, S(Fo) = 4.4480E+02 2.2093E+02 Test 0 ... # 26 HKL 0 0 46 Fo, S(Fo) = 7.0913E+02 2.8538E+02 Test 0 # 27 HKL 0 0 47 Fo, S(Fo) = 8.1553E+02 3.3997E+02 Test 0 Nr of systematic absences : ( 21) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Ratios close to 1.0 indicate that there is no (pseudo-)centering. If there is pseudo-centering, try running this option separately for the low and high resolution relfections.
From version 5.5.1, this will also look at H, K, and L odd/even to detect possible A, B, or C centering.
The example below is for CBH1 (PDB code 1CEL), which has two molecules related by a translation of (1/2,1/2,"almost 1/2"). If all data is used, the parity test doesn't detect anything, but if only low resolution data is used (to 5.0 A), the following result is obtained:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > pa m1Parity test for : (M1)
H odd : ( 1774) H even : ( 1933) <I(H odd)> : ( 3.144E+07) <I(H even)> : ( 2.978E+07) Ratio : ( 1.056)
K odd : ( 1810) K even : ( 1897) <I(K odd)> : ( 3.055E+07) <I(K even)> : ( 3.060E+07) Ratio : ( 0.999)
L odd : ( 1801) L even : ( 1906) <I(L odd)> : ( 3.036E+07) <I(L even)> : ( 3.078E+07) Ratio : ( 0.987)
H+K odd : ( 1850) H+K even : ( 1857) <I(H+K odd)> : ( 2.945E+07) <I(H+K even)> : ( 3.169E+07) Ratio : ( 0.929)
H+L odd : ( 1855) H+L even : ( 1852) <I(H+L odd)> : ( 3.016E+07) <I(H+L even)> : ( 3.099E+07) Ratio : ( 0.973)
K+L odd : ( 1855) K+L even : ( 1852) <I(K+L odd)> : ( 2.980E+07) <I(K+L even)> : ( 3.135E+07) Ratio : ( 0.950)
H+K+L odd : ( 1843) H+K+L even : ( 1864) <I(H+K+L odd)> : ( 2.325E+07) <I(H+K+L even)> : ( 3.781E+07) Ratio : ( 0.615) (Pseudo) I (body) centering ??? ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > sp s1 0k0Special : (S1) HKL-type : (0K0) # 59 HKL 0 3 0 F,SigF,ratio = 1.3980E+00 3.5300E-01 3.9603E+00 # 104 HKL 0 5 0 F,SigF,ratio = 1.4160E+00 5.8300E-01 2.4288E+00 # 126 HKL 0 6 0 F,SigF,ratio = 1.4403E+01 7.0400E-01 2.0459E+01 # 171 HKL 0 8 0 F,SigF,ratio = 3.1996E+01 1.2590E+00 2.5414E+01 # 214 HKL 0 10 0 F,SigF,ratio = 3.1006E+01 1.0100E+00 3.0699E+01 # 254 HKL 0 12 0 F,SigF,ratio = 4.2625E+01 2.3080E+00 1.8468E+01 # 287 HKL 0 14 0 F,SigF,ratio = 6.1280E+01 1.7350E+00 3.5320E+01 # 315 HKL 0 16 0 F,SigF,ratio = 2.4026E+01 4.2400E-01 5.6665E+01 # 338 HKL 0 18 0 F,SigF,ratio = 3.3270E+01 1.1540E+00 2.8830E+01 # 355 HKL 0 20 0 F,SigF,ratio = 1.1321E+01 6.0200E-01 1.8806E+01 # 371 HKL 0 22 0 F,SigF,ratio = 5.0230E+00 9.8400E-01 5.1047E+00 Reflections listed : ( 11) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > sp m1 hhhSpecial : (M1) HKL-type : (HHH) # 1 HKL 1 1 1 Fo,S(Fo),F/S = 6.7440E+01 3.7160E+01 1.8149E+00 Test 0 # 97 HKL 4 4 4 Fo,S(Fo),F/S = 4.3735E+03 8.5220E+01 5.1320E+01 Test 0 # 202 HKL 5 5 5 Fo,S(Fo),F/S = 6.1027E+03 1.1165E+02 5.4659E+01 Test 0 # 333 HKL 6 6 6 Fo,S(Fo),F/S = 9.7983E+03 1.1443E+02 8.5627E+01 Test 0 # 486 HKL 7 7 7 Fo,S(Fo),F/S = 1.4471E+04 3.0876E+02 4.6868E+01 Test 0 # 655 HKL 8 8 8 Fo,S(Fo),F/S = 3.0938E+03 1.9367E+02 1.5974E+01 Test 0 # 846 HKL 9 9 9 Fo,S(Fo),F/S = 2.1958E+03 2.8935E+02 7.5887E+00 Test 0 # 1055 HKL 10 10 10 Fo,S(Fo),F/S = 8.3374E+03 2.2009E+02 3.7882E+01 Test 0 # 1284 HKL 11 11 11 Fo,S(Fo),F/S = 1.5704E+03 1.5677E+02 1.0017E+01 Test 0 # 1532 HKL 12 12 12 Fo,S(Fo),F/S = 1.6947E+03 1.9054E+02 8.8942E+00 Test 0 # 1799 HKL 13 13 13 Fo,S(Fo),F/S = 2.6416E+03 1.5287E+02 1.7280E+01 Test 0 # 2080 HKL 14 14 14 Fo,S(Fo),F/S = 2.5434E+03 1.6720E+02 1.5212E+01 Test 0 # 2376 HKL 15 15 15 Fo,S(Fo),F/S = 7.1494E+02 3.5679E+02 2.0038E+00 Test 0 # 2686 HKL 16 16 16 Fo,S(Fo),F/S = 9.9648E+02 4.1290E+02 2.4134E+00 Test 0 Reflections listed : ( 14) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > rsym m2 Rsym (hkl,khl) : (M2) Encoding reflections ... Checking reflections ...Total nr of reflections : ( 16012) Nr of HHL reflections : ( 438) Nr of single observations : ( 1728) Nr of HKL & KHL observ. : ( 6923) Nr of reduced reflections : ( 9089)
Correlation coeff Fobs : ( 0.966) Shape similarity Fobs : ( 0.991) RMS difference Fhk/Fkh : ( 1.693E+01) R=SUM(Fhk-Fkh)/SUM(Fhk): ( 1.071E-01) R with (Fhk-S*Fkh) : ( 1.070E-01) where scale S : ( 1.003E+00) R=SUM(Fhk-Fkh)/SUM(Fkh): ( 1.074E-01) R with (S*Fhk-Fkh) : ( 1.070E-01) where scale S : ( 9.972E-01)
Rmerge (F) = SUM |Fhkl-Fkhl| / SUM |Fhkl+Fkhl| Value of Rmerge (F) : ( 0.054)
Rmerge (I) = SUM |Ihkl-Ikhl| / SUM |Ihkl+Ikhl| Approximation: I = F*F Value of Rmerge (I) : ( 0.067) CPU total/user/sys : 5.0 5.0 0.0 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
In the following example, data was processed in point group 222, but a check is made to see if the data could really be in a cubic spacegroup P2x3. The Rint value is 4.5 % so that it seems rather likely that the real symmetry is cubic.
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > re m1 p222_32a.hkl
...
DATAMAN > symm m1 p23
...
DATAMAN > la m2 m1 14
Laue old set : (M1)
New set : (M2)
HKLs in old set : ( 7698)
HKLs in new set : ( 7698)
HKLs in the new set are UNSORTED !
...
DATAMAN > rint m2
Rint : (M2)
Maximum multiplicity : ( 1000)
Encoding reflections ...
Calculating Rint ...
Nr of reflexions with multiplicity 1 = 60
Nr of reflexions with multiplicity 2 = 861
Nr of reflexions with multiplicity 3 = 1972
Nr of reflections : ( 7698)
Nr of single obs : ( 60)
Nr of mult obs : ( 2833)
times they occur: ( 7698)
Nr of unique refl : ( 2893)
Sum(hkl) Sum(i) | I - <I> |
Rint (I) = ---------------------------
Sum(hkl) Sum(i) |I|
Sum(hkl) Sum(i) | I - <I> | : ( 2.462E+10)
Sum(hkl) Sum(i) |I| : ( 5.497E+11)
Value of Rint (I) : ( 0.045)
CPU total/user/sys : 1.5 1.5 0.0
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Higher symmetry that really isn't there will manifest itself in a very high value (typically > 0.50) for Rint. For example, if the same data from the previous example is expanded into P1, and then mapped into point group 3, Rint is 63.4%:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > re m1 p222_32a.hkl
...
DATAMAN > sy m1 p222
...
DATAMAN > la m2 m1 1
Laue old set : (M1)
New set : (M2)
HKLs in old set : ( 7698)
HKLs in new set : ( 28827)
...
DATAMAN > sy m2 p3
...
DATAMAN > la m3 m2 9
Laue old set : (M2)
New set : (M3)
HKLs in old set : ( 28827)
HKLs in new set : ( 29340)
...
DATAMAN > ri m3
Rint : (M3)
Maximum multiplicity : ( 1000)
Encoding reflections ...
Calculating Rint ...
Nr of reflexions with multiplicity 1 = 8037
Nr of reflexions with multiplicity 2 = 3460
Nr of reflexions with multiplicity 3 = 4794
Nr of reflections : ( 29340)
Nr of single obs : ( 8037)
Nr of mult obs : ( 8254)
times they occur: ( 21302)
Nr of unique refl : ( 16291)
Sum(hkl) Sum(i) | I - <I> |
Rint (I) = ---------------------------
Sum(hkl) Sum(i) |I|
Sum(hkl) Sum(i) | I - <I> | : ( 1.108E+12)
Sum(hkl) Sum(i) |I| : ( 1.746E+12)
Value of Rint (I) : ( 0.634)
CPU total/user/sys : 22.5 22.5 0.0
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
In the following example, a dataset processed in I4 is checked to see if it could be I422 (in this case, the RSym command could have been used as well). Again, this would appear to be the case.
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > re m1 ../test_i4.hkl
...
DATAMAN > sy m1 i422
...
DATAMAN > la m2 m1 8
Laue old set : (M1)
New set : (M2)
HKLs in old set : ( 16012)
HKLs in new set : ( 16012)
...
DATAMAN > ri m2
Rint : (M2)
Maximum multiplicity : ( 1000)
Encoding reflections ...
Calculating Rint ...
Nr of reflexions with multiplicity 1 = 2166
Nr of reflexions with multiplicity 2 = 6923
Nr of reflections : ( 16012)
Nr of single obs : ( 2166)
Nr of mult obs : ( 6923)
times they occur: ( 13846)
Nr of unique refl : ( 9089)
Sum(hkl) Sum(i) | I - <I> |
Rint (I) = ---------------------------
Sum(hkl) Sum(i) |I|
Sum(hkl) Sum(i) | I - <I> | : ( 1.493E+07)
Sum(hkl) Sum(i) |I| : ( 2.220E+08)
Value of Rint (I) : ( 0.067)
CPU total/user/sys : 8.0 8.0 0.0
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
In the following example, data in P1 is taken to see if it could be merged in P2 (in this case, two of the three angles should be very close to 90 degrees; if the remaining one is the alpha angle, re-index; if it's beta, use Laue group 4; if it's gamme, use Laue group 5). In this case, it does not look like P2 data.
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > re m1 ../d175a.hkl
...
DATAMAN > sy m1 p2
...
DATAMAN > la m2 m1 4
Laue old set : (M1)
New set : (M2)
HKLs in old set : ( 22335)
HKLs in new set : ( 22335)
...
DATAMAN > ri m2
Rint : (M2)
Maximum multiplicity : ( 1000)
Encoding reflections ...
Calculating Rint ...
Nr of reflexions with multiplicity 1 = 9388
Nr of reflexions with multiplicity 2 = 6020
Nr of reflexions with multiplicity 3 = 66
Nr of reflexions with multiplicity 4 = 177
Nr of reflections : ( 22335)
Nr of single obs : ( 9388)
Nr of mult obs : ( 6263)
times they occur: ( 12946)
Nr of unique refl : ( 15651)
Sum(hkl) Sum(i) | I - <I> |
Rint (I) = ---------------------------
Sum(hkl) Sum(i) |I|
Sum(hkl) Sum(i) | I - <I> | : ( 1.809E+06)
Sum(hkl) Sum(i) |I| : ( 3.486E+06)
Value of Rint (I) : ( 0.519)
CPU total/user/sys : 15.3 15.3 0.0
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > ramp s1 p2_reso_ramp.odl Colour ramping criterion [FOB|SIG|F/S|RES|NONe] ? (RES) Ramp_odl : (S1) ODL file : (p2_reso_ramp.odl) Ramp by : (RES) Max Abs (HKL) = ( 31) Ramp by Resolution (A) Minimum : ( 2.701E+00) Maximum : ( 9.992E+00) Will do colour ramping: From RED for low values To BLUE for high values ODL file written CPU total/user/sys : 16.8 15.1 1.7 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
To display the object in O, do the following:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- O > centre_xyz 0 0 0 O > draw p2_reso_ramp.odl As3> O descriptor in computer file system ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > rf in 620605 => Random number generator initialised with seed : 620605 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > rf li * Rfree : (M1) Nr of WORK reflections : ( 2615) Nr of TEST reflections : ( 265) Percentage TEST data : ( 9.201) This is an Rfree dataset ... Rfree : (M5) Nr of WORK reflections : ( 6723) Nr of TEST reflections : ( 0) Percentage TEST data : ( 0.000) This is NOT an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > rf gen m2 5 Rfree generate: (M2) Nr of WORK reflections : ( 6381) Nr of TEST reflections : ( 342) Percentage TEST data : ( 5.087) This is an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Reference: GJ Kleywegt & TA Jones, Structure 3, 535-540.
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > rf sh Which set ? (*) m1 Percentage TEST data ? (10.00000) 8 Number of resolution bins ? ( 15) Rfree shell: (M1) Encoding reflections of this set ... Sorting reflections by resolution ... Nr of reflections : ( 9360) Nr of resolution shells : ( 15) Reflections per shell : ( 624) Percentage TEST reflect. : ( 8.000) Test reflections / shell : ( 49)-> Real shell # 1 Resolution = 2.59 A - 2.50 A TEST Shell # 1 Resolution = 2.55 A - 2.54 A First HKL = 16 -1 13 Last HKL = 11 -6 51
-> Real shell # 2 Resolution = 2.68 A - 2.59 A TEST Shell # 2 Resolution = 2.64 A - 2.63 A First HKL = 11 11 11 Last HKL = 11 -1 55
...
-> Real shell # 15 Resolution = 32.09 A - 6.47 A TEST Shell # 15 Resolution = 8.29 A - 7.97 A First HKL = 5 0 0 Last HKL = 4 3 7
Nr of WORK reflections : ( 8595) Nr of TEST reflections : ( 765) Percentage TEST data : ( 8.173) This is an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > rfr com
Which set ? (M1)
Number of partitionings ? (10)
Basename for output files ? (complete_xval_) xvalid_
Test set 1 #hkl = 1023 = 9.84 %
... file name = xvalid_1.rxplor
File : (xvalid_1.rxplor)
Type : (RXPLOR)
Format : ((' INDEX=',3i6,' FOBS=',f10.3,' SIGMA=',f10.3,' TEST=',i3))
Nr of reflections written : ( 10393)
Test set 2 #hkl = 1036 = 9.97 %
... file name = xvalid_2.rxplor
File : (xvalid_2.rxplor)
Type : (RXPLOR)
Format : ((' INDEX=',3i6,' FOBS=',f10.3,' SIGMA=',f10.3,' TEST=',i3))
Nr of reflections written : ( 10393)
...
Test set 10 #hkl = 1043 = 10.04 %
... file name = xvalid_10.rxplor
File : (xvalid_10.rxplor)
Type : (RXPLOR)
Format : ((' INDEX=',3i6,' FOBS=',f10.3,' SIGMA=',f10.3,' TEST=',i3))
Nr of reflections written : ( 10393)
Total nr of reflexions : ( 10393)
Total TEST reflexions : ( 10393)
Nr of WORK reflections : ( 10393)
Nr of TEST reflections : ( 0)
Percentage TEST data : ( 0.000)
This is NOT an Rfree dataset
CPU total/user/sys : 30.2 29.6 0.6
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > rf gs m1 10 Nr of WORK reflections : ( 9354) Nr of TEST reflections : ( 1039) Percentage TEST data : ( 9.997) This is an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > rf sp m1 10 1 Encoding reflections ... Nr of TEST spheres : ( 165) Nr of WORK reflections : ( 9350) Nr of TEST reflections : ( 1043) Percentage TEST data : ( 10.036) This is an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > rf tr m2 m1 Transferring TEST flags FROM : (M1) Nr of WORK reflections : ( 52310) Nr of TEST reflections : ( 2784) Percentage TEST data : ( 5.053) This is an Rfree dataset TO : (M2) Nr of WORK reflections : ( 47476) Nr of TEST reflections : ( 0) Percentage TEST data : ( 0.000) This is NOT an Rfree dataset Encoding reflections ... Transferring flags ... Nr of WORK reflections : ( 45115) Nr of TEST reflections : ( 2361) Percentage TEST data : ( 4.973) This is an Rfree dataset CPU total/user/sys : 11.2 11.1 0.0 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > re m1 racr2_hi_p212121_rfree.xplor xplor ... Percentage TEST data : ( 10.192) This is an Rfree dataset DATAMAN > rf ad m1 5.0 Nr of WORK reflections : ( 13182) Nr of TEST reflections : ( 1496) Percentage TEST data : ( 10.192) Requested percentage : ( 5.000) Actual new percentage : ( 4.967) Nr of WORK reflections : ( 13949) Nr of TEST reflections : ( 729) Percentage TEST data : ( 4.967) This is an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > rf bin m2 10 4*(sin(theta)/lambda)**2 min : ( 1.005E-02) 4*(sin(theta)/lambda)**2 max : ( 2.048E-01) Nr of bins : ( 10) Bin size : ( 1.947E-02)Bin 4STOLSQ limits Resol limits Nrefl Ntest %test 1 0.0100 0.0295 9.975 5.820 561 53 9.45 2 0.0295 0.0490 5.820 4.518 940 100 10.64 3 0.0490 0.0685 4.518 3.822 1305 125 9.58 4 0.0685 0.0879 3.822 3.372 1658 165 9.95 5 0.0879 0.1074 3.372 3.051 1952 202 10.35 6 0.1074 0.1269 3.051 2.807 2145 203 9.46 7 0.1269 0.1464 2.807 2.614 2260 220 9.73 8 0.1464 0.1658 2.614 2.456 2446 286 11.69 9 0.1658 0.1853 2.456 2.323 2498 252 10.09 10 0.1853 0.2048 2.323 2.210 2554 267 10.45
Nr of WORK reflections : ( 16446) Nr of TEST reflections : ( 1889) Percentage TEST data : ( 10.303) This is an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > rf fi m2 10.0 15 4*(sin(theta)/lambda)**2 min : ( 1.005E-02) 4*(sin(theta)/lambda)**2 max : ( 2.048E-01) Nr of bins : ( 15) Bin size : ( 1.298E-02) Filling up bins ...Bin 4STOLSQ limits Resol limits Nrefl Ntest %test New Ntest & % 1 0.0100 0.0230 9.975 6.589 320 29 9.06 30 9.38 2 0.0230 0.0360 6.589 5.269 535 53 9.91 53 9.91 3 0.0360 0.0490 5.269 4.518 646 52 8.05 63 9.75 4 0.0490 0.0620 4.518 4.017 835 78 9.34 86 10.30 5 0.0620 0.0750 4.017 3.652 1010 103 10.20 103 10.20 6 0.0750 0.0879 3.652 3.372 1118 116 10.38 116 10.38 7 0.0879 0.1009 3.372 3.148 1299 79 6.08 127 9.78 8 0.1009 0.1139 3.148 2.963 1343 0 0.00 134 9.98 9 0.1139 0.1269 2.963 2.807 1455 0 0.00 133 9.14 10 0.1269 0.1399 2.807 2.674 1513 0 0.00 152 10.05 11 0.1399 0.1529 2.674 2.558 1574 0 0.00 164 10.42 12 0.1529 0.1658 2.558 2.456 1619 0 0.00 169 10.44 13 0.1658 0.1788 2.456 2.365 1680 0 0.00 157 9.35 14 0.1788 0.1918 2.365 2.283 1673 0 0.00 184 11.00 15 0.1918 0.2048 2.283 2.210 1699 0 0.00 168 9.89
Nr of WORK reflections : ( 16480) Nr of TEST reflections : ( 1855) Percentage TEST data : ( 10.117) This is an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > rf cu m1 10 10 4*(sin(theta)/lambda)**2 min : ( 9.897E-03) 4*(sin(theta)/lambda)**2 max : ( 9.623E-02) Nr of bins : ( 10) Bin size : ( 8.633E-03) Cutting down bins ...Bin 4STOLSQ limits Resol limits Nrefl Ntest %test New Ntest & % 1 0.0099 0.0185 10.052 7.346 331 35 10.57 30 9.06 2 0.0185 0.0272 7.346 6.067 508 50 9.84 50 9.84 3 0.0272 0.0358 6.067 5.285 626 70 11.18 66 10.54 4 0.0358 0.0444 5.285 4.744 671 69 10.28 62 9.24 5 0.0444 0.0531 4.744 4.341 759 100 13.18 65 8.56 6 0.0531 0.0617 4.341 4.026 856 102 11.92 89 10.40 7 0.0617 0.0703 4.026 3.771 903 116 12.85 94 10.41 8 0.0703 0.0790 3.771 3.559 940 141 15.00 92 9.79 9 0.0790 0.0876 3.559 3.379 1010 135 13.37 97 9.60 10 0.0876 0.0962 3.379 3.224 1082 156 14.42 114 10.54
Nr of WORK reflections : ( 6939) Nr of TEST reflections : ( 759) Percentage TEST data : ( 9.860) This is an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > rf res m2 Rfree reset: (M2) Nr of WORK reflections : ( 6723) Nr of TEST reflections : ( 0) Percentage TEST data : ( 0.000) This is NOT an Rfree dataset DATAMAN > rf ge m2 7.5 Rfree generate: (M2) Nr of WORK reflections : ( 6214) Nr of TEST reflections : ( 509) Percentage TEST data : ( 7.571) This is an Rfree dataset ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
The variables may be:
FOB = Fobs, SIG = Sigma(Fobs),
F/S = Fobs/Sigma(Fobs), INT = Fobs^2,
I/S = Fobs^2/Sigma(Fobs)^2, RES = resolution,
1/R = 1/resolution, STL = sin(theta)/lambda,
DST = 4(STL^2)
For instance, to plot the ratio of Fobs over Sigma(Fobs) as a function of sin(theta)/lambda, type something like: scat m1 fos_stl.plt stl f/s, i.e.: dataset name, plot file name, variable for the horizontal axis and variable for the vertical axis.
Note that this gives one plot point per reflection ! If you have many reflections, the BIn_plot command may be more useful.
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > scat m1 sc1.plt ? ? Select one of : FOB = Fobs, SIG = Sigma, F/S = Fobs/Sigma, INT = F^2, I/S = F^2/Sigma^2, RES = resolution, 1/R = 1/resolution, STL = sin(theta)/lambda, DST = 4(STL^2) DATAMAN > scat m1 sc1.plt stl f/sRfree flag : ( 0) Data points : ( 2615) Plot F/S versus STL STL MIN 5.0273E-02 MAX 1.5532E-01 AVE 1.1914E-01 SDV 2.6499E-02 F/S MIN 1.5617E-01 MAX 3.1629E+01 AVE 1.3766E+01 SDV 7.7298E+00
Rfree flag : ( 1) Data points : ( 265) Plot F/S versus STL STL MIN 5.2871E-02 MAX 1.5520E-01 AVE 1.2138E-01 SDV 2.6651E-02 F/S MIN 1.7302E-01 MAX 2.9454E+01 AVE 1.3895E+01 SDV 7.8384E+00 Plot file generated ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
In O2D, do:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- Option ? (open_window) op 1 1 0 1 Option ? (open_window 1 1 0) sc sc1.plt sc1.ps ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > bi m1 wil.plt dst ?
Select one of : FOB = Fobs, SIG = Sigma,
F/S = Fobs/Sigma, INT = F^2,
I/S = F^2/Sigma^2, RES = resolution,
1/R = 1/resolution, STL = sin(theta)/lambda,
DST = 4(STL^2), NRF = nr of reflections
DATAMAN > bi m1 wil.plt dst int -15
DST Min, Max = 1.0109E-02 9.6498E-02
Min and Max nr of bins = 5 64
Nr of bins : ( 15)
Bin size : ( 5.759E-03)
Plot INT versus DST
Bin nr Start value <INT> Work Nr values <INT> Test Nr values
1 1.0109E-02 1.4216E+08 72 1.2433E+08 13
2 1.5869E-02 1.4396E+08 118 9.0143E+07 6
3 2.1628E-02 1.2436E+08 130 7.5640E+07 5
4 2.7387E-02 1.4487E+08 137 1.7044E+08 16
...
14 8.4979E-02 1.0555E+08 219 1.4101E+08 25
15 9.0739E-02 9.6113E+07 247 9.0426E+07 30
Comparison for WORK and TEST data :
Correlation coefficient : ( 0.836)
Scaled R w.r.t. <I1> : ( 1.552E-01)
Scaled R w.r.t. <I2> : ( 1.552E-01)
RMS difference : ( 3.526E+07)
Plot file generated
DATAMAN > bi m1 nref.plt dst nrf -15
DST Min, Max = 1.0109E-02 9.6498E-02
Min and Max nr of bins = 5 64
Nr of bins : ( 15)
Bin size : ( 5.759E-03)
Plot NRF versus DST
Bin nr Start value <NRF> Work Nr values <NRF> Test Nr values
1 1.0109E-02 7.2000E+01 72 1.3000E+01 13
2 1.5869E-02 1.1800E+02 118 6.0000E+00 6
...
14 8.4979E-02 2.1900E+02 219 2.5000E+01 25
15 9.0739E-02 2.4700E+02 247 3.0000E+01 30
Comparison for WORK and TEST data :
Correlation coefficient : ( 0.784)
Scaled R w.r.t. <I1> : ( 2.198E-01)
Scaled R w.r.t. <I2> : ( 2.198E-01)
RMS difference : ( 1.617E+02)
Plot file generated
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
In O2D, do:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- Option ? (open_window) op 1 1 0 1 Option ? (scatter_plot sc1.plt sc1.ps) 1d wil.plt wil.ps Option ? (1d_plot wil.plt wil.ps) 1d nref.plt nref.ps ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > du m1 m2 d1.plt ?
Select one of : FOB = Fobs, SIG = Sigma,
F/S = Fobs/Sigma, INT = F^2,
I/S = F^2/Sigma^2, RES = resolution,
1/R = 1/resolution, STL = sin(theta)/lambda,
DST = 4(STL^2)
DATAMAN > du m1 m2 d1.plt dst int -20
DST Min, Max = 4.5838E-04 1.7311E-01
Min and Max nr of bins = 5 64
Nr of bins : ( 20)
Bin size : ( 8.633E-03)
Plot INT versus DST
Bin nr Start value <INT> Set 1 Nr values <INT> Set 2 Nr values
1 4.7748E-03 5.9571E+07 69 6.3925E+07 53
2 1.3408E-02 1.4791E+08 135 1.3502E+08 93
3 2.2040E-02 1.1905E+08 197 1.3481E+08 128
...
19 1.6017E-01 0.0000E+00 0 1.3839E+07 177
20 1.6880E-01 0.0000E+00 0 1.1492E+07 167
Comparison for Set 1 and Set 2 data :
Correlation coefficient : ( 0.982)
Scaled R w.r.t. Set 1 : ( 2.386E-01)
Scaled R w.r.t. Set 2 : ( 2.386E-01)
RMS difference : ( 2.463E+07)
Plot file generated
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > hk m2 lysoz_aniso.plt HKL-aniso plot Set = (M2)HKL <1/R>h LN<F>h # <1/R>k LN<F>k # <1/R>l LN<F>l # 0 0.000E+00 0.000E+00 0 3.577E-01 8.284E+00 610 3.507E-01 8.472E+00 729 1 3.062E-02 4.211E+00 1 3.554E-01 8.429E+00 628 3.531E-01 8.507E+00 741 2 1.497E-01 7.891E+00 11 3.573E-01 8.441E+00 634 3.581E-01 8.518E+00 732 3 2.007E-01 8.367E+00 31 3.563E-01 8.433E+00 637 3.604E-01 8.521E+00 722 4 2.402E-01 8.614E+00 68 3.612E-01 8.410E+00 625 3.637E-01 8.533E+00 711 5 2.488E-01 8.677E+00 104 3.659E-01 8.406E+00 607 3.694E-01 8.457E+00 688 6 2.529E-01 8.625E+00 130 3.718E-01 8.422E+00 584 3.760E-01 8.461E+00 675 ... 41 5.295E-01 7.430E+00 105 0.000E+00 0.000E+00 0 0.000E+00 0.000E+00 0 42 5.363E-01 7.273E+00 69 0.000E+00 0.000E+00 0 0.000E+00 0.000E+00 0 43 5.427E-01 7.156E+00 29 0.000E+00 0.000E+00 0 0.000E+00 0.000E+00 0 Plot file generated ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
The formula to estimate the volume of reciprocal space is:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
4/3 * PI * (A*B*C)/(D**3)
Nref = -------------------------
2 * (1 + F) * N
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
PI = 3.14...; A/B/C = cell axes (A); D = resolution limit (A);
"2" = Friedel mates; F = centering flag (0 for P/R, 1 for C/F/I);
N = nr of asymmetric units of the spacegroup
It is analogous to the formula for calculating the volume of
a sphere, recognising that max (H | D) = int (A / D), etc.
Note that it *is* an approximation !
Rewriting the formula in terms of Nref gives an expression
for D (used for the EFfective_resolution command).
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > ce m1 41.6 41.6 202.4 90 90 90 Cell : ( 41.600 41.600 202.400 90.000 90.000 90.000) Volume (A3) : ( 3.503E+05) DATAMAN > es m1 2.9 p 4 Estimate unique reflections : (M1) Unit cell axis lengths : ( 41.600 41.600 202.400) Resolution limit (A) : ( 2.900) Lattice type : ( P) Nr asymm. units/cell : ( 4) Est. nr of reflections : ( 7520) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > ef m1 p 4 Effective resolution : (M1) Unit cell axis lengths : ( 41.600 41.600 202.400) Lattice type : ( P) Nr asymm. units/cell : ( 4) Nr of HKLs with F >= 0 * Sigma = 7104 ==> Eff. D ~ 2.96 A Nr of HKLs with F >= 1 * Sigma = 7104 ==> Eff. D ~ 2.96 A Nr of HKLs with F >= 2 * Sigma = 7061 ==> Eff. D ~ 2.96 A Nr of HKLs with F >= 3 * Sigma = 6022 ==> Eff. D ~ 3.12 A Nr of HKLs with F >= 4 * Sigma = 5606 ==> Eff. D ~ 3.20 A Nr of HKLs with F >= 5 * Sigma = 5327 ==> Eff. D ~ 3.25 A ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > gu mw 136 Nr of residues ~ ( 136) Mol Weight (Da) : ( 1.523E+04) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > gu nres 16000 Mol Weight (Da) : ( 1.600E+04) Nr of residues ~ ( 143) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Vm ~ 112 * Nres * Nncs * Nasu / Vcell
V ~ 140 * Nres
SC ~ 100 * (1 - 140 * Nres * Nncs * Nasu / Vcell)
& SC ~ 100 * (1 - 1.23/Vm)
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > guess vm m1 136 4 2 Set : (M1) Cell constants : ( 41.600 41.600 202.400 90.000 90.000 90.000) Nr of residues : ( 136) Asymm. units : ( 4) NCS molecules : ( 2) Cell volume (A3) : ( 3.503E+05) Assuming average residue mass = 112 Da Mass in cell (Da) ~ ( 1.219E+05) Vm (A3/Da) ~ ( 2.874) Assuming average residue volume = 140 A3 Mol volume (A3) ~ ( 1.904E+04) Protein cntnt (%) ~ ( 43.487) Solvent cntnt (%) ~ ( 56.513) 100%*(1-1.23/Vm) ~ ( 57.209) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > gu co m1 100 2.9 p 4
7103 HKLs in [ 2.90-100.00] Max ~ 7520 Cmplt ~ 94.45 %
DATAMAN > gu co m1 100 10 p 4
137 HKLs in [ 10.00-100.00] Max ~ 183 Cmplt ~ 74.86 %
DATAMAN > gu co m1 3.2 3.1 p 4
567 HKLs in [ 3.10- 3.20] Max ~ 559 Cmplt ~ 101.43 %
DATAMAN > gu co m1 3.1 3.0 p 4
617 HKLs in [ 3.00- 3.10] Max ~ 637 Cmplt ~ 96.86 %
DATAMAN > gu co m1 3.0 2.9 p 4
677 HKLs in [ 2.90- 3.00] Max ~ 727 Cmplt ~ 93.12 %
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > gu rho m1 p 4 2 136 Refinement strategy for set : (M1) Unit cell axes : ( 41.600 41.600 202.400) Lattice type : ( P) Nr asymm. units : ( 4) Nr of residues : ( 136) NCS molecules : ( 2)The following refinement strategies are used : Nr 1 = Rigid-body refinement (6*Nncs) Nr 2 = Torsion /Grouped Bs/NCS (~4*Nres) Nr 3 = Torsion /Grouped Bs/No NCS (~4*Nres*Nncs) Nr 4 = Cartesian/Grouped Bs/NCS (~26*Nres) Nr 5 = Cartesian/Grouped Bs/No NCS (~26*Nres*Nncs) Nr 6 = Cartesian/Isotr Bs /NCS (~32*Nres) Nr 7 = Cartesian/Isotr Bs /No NCS (~32*Nres*Nncs) Nr 8 = Cartesian/Anisotr Bs/NCS (~72*Nres) Nr 9 = Cartesian/Anisotr Bs/No NCS (~72*Nres*Nncs)
The optimal strategy depends on the resolution; Nreflections should be > ~1.5 Nparameters !!!!! The following table shows the MINIMUM effective resolution for which this is the case for these refinement strategies: Nr 1 ~ 12 parameters => Dmin ~ 21.68 A Nr 2 ~ 544 parameters => Dmin ~ 6.08 A Nr 3 ~ 1088 parameters => Dmin ~ 4.83 A Nr 4 ~ 3536 parameters => Dmin ~ 3.26 A Nr 5 ~ 7072 parameters => Dmin ~ 2.59 A Nr 6 ~ 4352 parameters => Dmin ~ 3.04 A Nr 7 ~ 8704 parameters => Dmin ~ 2.41 A Nr 8 ~ 9792 parameters => Dmin ~ 2.32 A Nr 9 ~ 19584 parameters => Dmin ~ 1.84 A
RHO = Nref / Npar is listed in the following table as a function of EFFECTIVE resolution and refinement strategy:
Res(A) Nrefl RHO 1 2 3 4 5 6 7 8 9 4.00 2866 238.8 5.3 2.6 0.8 0.4 0.7 0.3 0.3 0.1 3.90 3092 257.7 5.7 2.8 0.9 0.4 0.7 0.4 0.3 0.2 3.80 3342 278.5 6.1 3.1 0.9 0.5 0.8 0.4 0.3 0.2 3.70 3621 301.8 6.7 3.3 1.0 0.5 0.8 0.4 0.4 0.2 3.60 3931 327.6 7.2 3.6 1.1 0.6 0.9 0.5 0.4 0.2 3.50 4278 356.5 7.9 3.9 1.2 0.6 1.0 0.5 0.4 0.2 3.40 4666 388.8 8.6 4.3 1.3 0.7 1.1 0.5 0.5 0.2 3.30 5103 425.3 9.4 4.7 1.4 0.7 1.2 0.6 0.5 0.3 3.20 5597 466.4 10.3 5.1 1.6 0.8 1.3 0.6 0.6 0.3 3.10 6156 513.0 11.3 5.7 1.7 0.9 1.4 0.7 0.6 0.3 3.00 6793 566.1 12.5 6.2 1.9 1.0 1.6 0.8 0.7 0.3 2.90 7520 626.7 13.8 6.9 2.1 1.1 1.7 0.9 0.8 0.4 2.80 8355 696.3 15.4 7.7 2.4 1.2 1.9 1.0 0.9 0.4 2.70 9318 776.5 17.1 8.6 2.6 1.3 2.1 1.1 1.0 0.5 2.60 10435 869.6 19.2 9.6 3.0 1.5 2.4 1.2 1.1 0.5 2.50 11738 978.2 21.6 10.8 3.3 1.7 2.7 1.3 1.2 0.6 2.40 13267 1105.6 24.4 12.2 3.8 1.9 3.0 1.5 1.4 0.7 2.30 15073 1256.1 27.7 13.9 4.3 2.1 3.5 1.7 1.5 0.8 2.20 17224 1435.3 31.7 15.8 4.9 2.4 4.0 2.0 1.8 0.9 2.10 19803 1650.3 36.4 18.2 5.6 2.8 4.6 2.3 2.0 1.0 2.00 22925 1910.4 42.1 21.1 6.5 3.2 5.3 2.6 2.3 1.2 1.90 26738 2228.2 49.2 24.6 7.6 3.8 6.1 3.1 2.7 1.4 1.80 31447 2620.6 57.8 28.9 8.9 4.4 7.2 3.6 3.2 1.6 1.70 37329 3110.8 68.6 34.3 10.6 5.3 8.6 4.3 3.8 1.9 1.60 44775 3731.3 82.3 41.2 12.7 6.3 10.3 5.1 4.6 2.3 1.50 54340 4528.3 99.9 49.9 15.4 7.7 12.5 6.2 5.5 2.8 1.40 66836 5569.7 122.9 61.4 18.9 9.5 15.4 7.7 6.8 3.4 1.30 83477 6956.4 153.5 76.7 23.6 11.8 19.2 9.6 8.5 4.3 1.20 106133 8844.4 195.1 97.5 30.0 15.0 24.4 12.2 10.8 5.4 1.10 137790 11482.5 253.3 126.6 39.0 19.5 31.7 15.8 14.1 7.0 1.00 183398 15283.2 337.1 168.6 51.9 25.9 42.1 21.1 18.7 9.4 0.90 251575 20964.6 462.5 231.2 71.1 35.6 57.8 28.9 25.7 12.8 0.80 358200 29850.0 658.5 329.2 101.3 50.7 82.3 41.2 36.6 18.3 0.70 534690 44557.5 982.9 491.4 151.2 75.6 122.9 61.4 54.6 27.3 0.60 849067 70755.6 1560.8 780.4 240.1 120.1 195.1 97.5 86.7 43.4 0.50 1467188 ******* 2697.0 1348.5 414.9 207.5 337.1 168.6 149.8 74.9 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
This is easy:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
read s1 old.hkl protein|xplor|mklcf|shelxs|* * ! read old format
{ apply Fobs magnitude, resolution and/or Fobs/Sigma cut-offs }
write s1 new.hkl protein|xplor|mklcf|shelxs|* * ! write new format
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
First make a histogram of the Fobs values, then SHow the large ones and if you don't like them, KIll them (or use ROgue_kill):
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- histo set fobs 1 10 100 1000 10000 100000 1000000 show set fobs > 100000 kill set fobs > 100000 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Supply the unit-cell constants and apply the appropriate cut-offs:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- cell set a b c al be ga calc set res kill set res > 10 kill set res < 2.5 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
This is really simple (but do you really want to throw away data ???):
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- kill set f/s < 2 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Just follow the recipe:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- read s1 s1.hkl cell s1 a b c al be ga sym s1 symop1.o read s2 s2.hkl cell s2 a b c al be ga ! may be different from those of set s1 sym s2 symop2.o ! ditto cal * resol ! calculate resolution of each reflection cal * orbit ! calculate orbital multiplicity kill * reso > 8.0 ! cut out common resolution range kill * reso < 2.7 ! ditto wilson s1 s2 w1.plt w2.plt wilson s1 s2 w1x.plt w2x.plt wilson s1 s2 w1xx.plt w2xx.plt ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
This can easily be done with the LAUE command; this command always expands to P1, and then uses the Laue conditions to find out which reflections should be kept. Just feed DATAMAN your dataset, the proper symmetry operators (of your real spacegroup) and put it into Laue group 1:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- read m1 q.hkl symm m1 p422.sym laue m2 m1 1 sort m3 m2 lkh ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Note that this is not limited to P1. For instance, if you want to expand your P213 reflections into P212121 (i.e., going down from m3 to mmm Laue symmetry; mmm = Laue group 6), use:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- read m1 q.hkl symm m1 p23.sym laue m2 m1 6 sort m3 m2 lkh ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
If you use SHELXL, for example, you will have Is in your files. Convert them to Fs with the CAlculate command:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- read m1 i.hkl calc m1 i2f (...) calc m1 f2i writ m1 i.hkl ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Use the following set of commands to generate a unique, complete dataset:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- ! read your existing dataset (can in fact be *any* dataset since ! we only use it to tell DATAMAN what cell constants to use in ! the HEmisphere command !) read m1 dump.cns cns ! provide the cell constants cell m1 78.99 78.99 38.02 90 90 90 ! generate an asymmetric unit of data (e.g., to 2.0 A resolution) ! provide the correct Laue group ! asym m2 m1 2.0 8 ! provide the symmetry operators sym m2 p43212 ! remove systematic absences abs m2 kill ! sort by L-K-H sort m3 m2 lkh ! save the dataset write m3 new.cns cns ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
If you want to try out difference refinement with X-PLOR (see: T.C. Terwilliger & J. Berendzen, ACta Cryst D51, 609-618 (1995)), you can use DATAMAN to produce a set of modified Fobs using the following recipe:
(1) run the following job in XPLOR:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
remarks Generate Fobs(nati) and Fcalc(nati) for use in difference refinement
remarks T.C. Terwilliger & J. Berendzen, ACta Cryst D51, 609-618 (1995)
@parameters.xplor
structure @m1_gen.psf end
coordinates @m1_mb_mbx.pdb
xrefine
@crystal.xplor
@scatter.xplor
nreflections=100000
reflection @../hkl/cbh2.xplor end
resolution 8.0 1.8
method=FFT
fft memory=1000000 end
tolerance=0.0 lookup=false
mbins 20
update-fcalc
print r-factor
do scale (fcalc=fobs)
write reflections fobs sigma
output=../../umb/hkl/nati_fobs.xplor end
write reflections fcalc sigma
output=../../umb/hkl/nati_fcalc.xplor end
end
stop
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
(2) then change FCALC to FOBS in the output FCALC reflection file:
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- unix> sed -e 's/FCALC/FOBS/' nati_fcalc.xplor > q ; mv q nati_fcalc.xplor ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
(3) create the Fobs-Fcalc file in DATAMAN (note: you can *NOT* do this in X-PLOR with "do amplitude (fobs=fobs-fcalc)", since this will give you the absolute value of the difference; here you want to keep the *sign* of the difference as well !):
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- DATAMAN > re fo nati_fobs.xplor xplor DATAMAN > re fc nati_fcalc.xplor xplor DATAMAN > co fo fc Correlation coeff Fobs : ( 0.954) Rmerge = SUM |F1-S*F2| / SUM |F1+S*F2| Value of Rmerge : ( 0.087) [NOTE: actual R-factor is ~2 times 0.087 = 17.4 %] DATAMAN > df delta fo fc DATAMAN > wr delta nati_fo_fc.xplor rxplor DATAMAN > $ head -3 nati_fo_fc.xplor INDEX= 6 0 0 FOBS= 5.200 SIGMA= 3.253 TEST= 0 INDEX= 7 0 0 FOBS= -14.239 SIGMA= 3.677 TEST= 0 INDEX= 8 0 0 FOBS= -5.998 SIGMA= 4.667 TEST= 0 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
(4) Wilson-scale the complex Fobs to the high-res dataset Fobs with DATAMAN (note: you *must* do this, unless both datasets are already on the same -e.g., absolute- scale; otherwise the subtraction will produce rubbish):
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > read nati ../../nati/hkl/cbh2.xplor xplor
Nr of reflections read : ( 55094)
DATAMAN > read mug mug_merge.xplor xplor
Nr of reflections read : ( 23496)
DATAMAN > compare mug nati
...
HKLs in set 1 : ( 23496)
HKLs in set 2 : ( 55094)
HKLs in both : ( 10413)
Correlation coeff Fobs : ( 0.928)
...
Rmerge = SUM |F1-S*F2| / SUM |F1+S*F2|
Value of Rmerge : ( 0.090)
DATAMAN > cell nati 49.1 75.8 92.9 90.0 103.2 90.0
DATAMAN > symm nati p21.sym
DATAMAN > cell mug 48.76 75.1 91.7 90.0 103.0 90.0
DATAMAN > symm mug p21.sym
DATAMAN > calc * resol
Highest resolution : ( 1.743)
Highest resolution : ( 2.400)
DATAMAN > calc * centr
DATAMAN > calc * orbit
DATAMAN > kill nati resol < 2.4
DATAMAN > kill mug resol > 8.0
DATAMAN > wilson nati mug
Name of first plot file ? (wilson_nati_mug_1.plt)
Name of second plot file ? (wilson_nati_mug_2.plt)
Step size ? (2.4999999E-03)
...
W SCALE = 0.20725E-01
W BTEMP = -4.852
...
Applying scale to set 2
...
Comparison of <I1> and <I2> :
Correlation coefficient : ( 0.997)
Scaled R w.r.t. <I1> : ( 6.731E-02)
Scaled R w.r.t. <I2> : ( 6.731E-02)
RMS difference : ( 2.897E+07)
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
(5) create the difference Fobs file with DATAMAN (note that this may give a few reflections with Fobs < 0. I tend to ignore these [using "fwindow 0.001 1000000" in X-PLOR], but you could also reset them to zero):
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
DATAMAN > df diff mug delta
Delta-F Set 1 = (MUG)
and Set 2 = (DELTA)
Encoding reflections of set 1 ...
Checking reflections of set 2 ...
HKLs in native set 1: ( 23064)
HKLs in derivative set 2: ( 51722)
HKLs in new nat-der set : ( 22304)
Nr of WORK reflections : ( 20446)
Nr of TEST reflections : ( 1858)
Percentage TEST data : ( 8.330)
This is an Rfree dataset
DATAMAN > stats diff
Stats : (DIFF)
Item Minimum Maximum Average Sdv Var
==== ======= ======= ======= === ===
H -20 19 -1.205 8.986 80.754
K 0 29 11.362 7.322 53.616
L 0 38 14.850 9.247 85.508
Fobs -1.828E+01 5.202E+02 8.910E+01 5.651E+01 3.194E+03
SigFo 1.273E+00 2.019E+03 2.726E+02 2.170E+02 4.709E+04
Fo/Sig -4.208E+00 1.248E+02 5.261E+00 1.236E+01 1.527E+02
Correlation Fobs-SigFo : ( -0.212)
Correlation Fobs-Fo/Sig : ( 0.344)
Correlation SigFo-Fo/Sig : ( -0.502)
Nr of reflections : ( 22304)
Nr of WORK reflections : ( 20446)
Nr of TEST reflections : ( 1858)
Percentage TEST data : ( 8.330)
This is an Rfree dataset
DATAMAN > wr diff diff_refinement_fobs.xplor rxplor
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
(6) refine against the new DIFF dataset (but calculate maps and [free] R-factors using the normal Fobs after every refinement cycle)
None, at present.
Created at Fri Dec 18 19:42:08 1998
by MAN2HTML version 971024/1.6