To start xdisp, type: xdisp_adsc To start denzo, type: denzo To start scalepack, type: scalepack --------------------------------------------------------------- Denzo example file --------------------------------------------------------------- Title 'Example' [Detector format] format ccd adsc unsupported-q4 [Beam parameters] monochromator 0.98 profile fitting radius 30.0 error density 3.30 positional 0.025 weak level 5.0 [****** Update this info by list command ******] [------Start--Change-------------] distance 350.00 x beam 94.7 y beam 93.4 resolution limits 20.0 3.60 wavelength 0.933 oscillation start 0.00 end 1.00 mosaicity 0.500 [--------End--Change-------------] cassette rotx -0.1 roty 0.05 rotz 0.00 film rotation 90.000 crossfire y -0.017 x -0.006 xy 0.027 goniostat single axis motor axis 0.000000 1.000000 0.000000 monochromator 0.980 spindle axis 0 0 1 vertical axis 1 0 0 unit cell 10.0 10.0 10.0 90.000 90.000 90.000 crystal rotx 0.0 roty 0.0 rotz 0.0 [****** END of update info by list command ******] space group P222 [spot definition] [might want to change these ... later] overlap spot box 1.5 1.5 spot radius 0.35 background radius 0.5 [Frame parameters] [------Start--Change-------------] sector 1 to 100 raw data file 'rem826_1_###.img' output file 'rem826_###.x' [------End--Change---------------] write predictions go [that is to index] [Comment out for integration] [leave it in for indexing] peak search file peaks.file [thats is to refine] [Comment out for indexing - as is now] [Put back for integration] [start refinement fit all fix distance go go go fit distance go go calculate go end of pack ] go --------------------------------------------------------------- Scalepack example file --------------------------------------------------------------- #!/bin/csh -f # set dset = rem set start = 1 set end = 100 # scalepack << eof resolution 20.0 3.6 space group C2221 error scale factor 1.3 number of zones 10 estimated error 0.050 0.070 0.080 0.080 0.115 0.130 0.150 0.175 0.210 0.220 number of iterations 10 format denzo_ip scale restrain 0.02 B restrain 0.1 rejection probability 0.0001 write rejection file 0.9 [anomalous] [scale anomalous] [no merge original index] postrefine 10 fit crystal cell ${start} to ${end} fit film rotx ${start} to ${end} fit film roty ${start} to ${end} fit film mosaicity ${start} to ${end} output file peak.sca @reject add partials ${start} to ${end} reference film 7 ignore overloads sector ${start} to ${end} file ${start} rem_###.x eof