Converters for SHELX

File format conversion is a major nuisance in crystallography. I wrote a couple of utility programs related to working with various SHELX programs:

• mtz2sca for phasing with shelx c/d/e: mtz to scalepack
• mtz2hkl for refinement with shelxl
• sfrmtools reads header information from Siemens file format (Bruker data) and converts the geometric information into XDS keywords.
• shelx2map for conversion of .phs and .fcf-files to ccp4 maps so they can be read into pymol.
• spots4cellnow converts the XDS SPOT.XDS file to spots.cellnow, a file suitable for searching twin domains with cell_now

Please note that, while I do not have access to Mac OS X and despaired on the compilation of these programs on Windows, the first three programs are going to be part of the next CCP4 release with binary support for all platforms CCP4 support.

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Tim Gruene

Last modified: Mar 25, 2020 22:41