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PX experiments
 

PX software

last modified 30-10-2007 14:33

 

Data Processing                                          Solving your structure                                   CCP4                              Graphics programs

 

BM16 runs all the software available for public beamlines. Descriptions and manuals for most of the generic software can be found here.

 


Data processing programs

  • HKL2000: the latest GUI driven version of Denzo & Scalepack.
  • MOSFLM:
  • XDS: (3D profile integration including zero dose extrapolation within XSCALE).
 BEST: version 3.1.0, HTML Doc.

 

To run BEST  at BM16 type;
> best -f q210-2x -t{exposure time} [options] [filename]

 filename format for denzo/HKL2K - mydata_001.img mydata_001.x {mydata_###.x  ...}

for mosflm -mos bestfile.dat bestfile.par bestfile1.hkl {bestfile#.hkl ...} (when running mosflm use the Best On keyword to generate the bestfile.* input files)

for XDS  -xds BKGPIX.pck CORRECT.LP XDS_ASCII_1.HKL { XDS_ASCII_#.HKL ..}

 


Structure determination

  • SOLVE: fully automatic MAD/SAD structure determination software package.
  • SHELX:
  • SnB-BnP: (Shake and Bake) version 2.2 (manual online, link here to a v2.0 introduction), PDF Doc
  • CNS: (Crystallography and NMR Software) version 1.0, Run & Doc
  • CCP4:
  • Phaser: Molecular replacement by maximum likelihood methods.
  • epmr: MR using an evolutionary algorithm

  • XIA; automated data reduction & structure solution pipeline - to run XIA on bm16process1 or bm16process2 open an xterm window and type:  

>xia2 (-2d|-3d) -xinfo foo.xinfo   (in the following links you will find example input files for processing native, SAD or  MAD data).

 

 

 

 


Molecular visualisation

 
 
European Synchrotron Radiation Facility