Bruker software

(according to postings on the CCP4BB on Feb 5, 2010 by G. Sheldrick and P. Evans)

PROTEUM (and APEX) are the names Bruker uses to describe the instrument control software; they write out frames in Bruker format. In the standard Bruker system the frames are integrated by SAINT which outputs reflection records in Bruker .raw format (not to be confused with a different .raw format produced by Bruker powder systems). EVAL, d*TREK and possibly other integration programs can also process Bruker frames, but only SAINT and EVAL can currently integrate the diffraction patterns of non-merohedrally twinned and modulated structures (in up to 6 dimensions). XDS can process Bruker data after a conversion step, as documented in the XDSwiki.

For scaling Bruker provides SADABS (for scaling normal and modulated structures) and TWINABS (for non-merohedral twins). SADABS provides a similar functionality to SCALEPACK and SCALA and outputs merged or unmerged reflection lists in various ASCII formats that can be converted to .mtz by e.g. the CCP4 program COMBAT. TWINABS writes SHELX HKLF 5 format .hkl files for refinement of non-merohedral twins with SHELXL and can also produce 'detwinned' HKLF 4 format files that can be input to CCP4 by COMBAT and then treated in the same way as data from untwinned crystals.. These are better quality than conventional 'detwinned' data because they use the SAINT partitioning of overlapping reflections, as a 'restraint' in the 'refinement' of the unique reflection intensities against the total intensities of the composite reflections (the 'observations'. In the group of G. Sheldrick, the resulting data have even been used successfully for Sulfur-SAD phasing.

It may be presumed that the latest POINTLESS is reading the .raw files written by SAINT. It would be rather useful if some impartial person could compare the data quality obtained via the SAINT-POINTLESS-SCALA and SAINT-SADABS-(XPREP)-COMBAT routes; anyone who is using SAINT will also have SADABS and it only takes a few seconds to run.

The latest latest version of Pointless from the ftp server ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/ here will convert output from SAINT to mtz for input into Scala etc.