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A slight correction: the latest versions of XDS do not support data reduction of Bruker data; earlier versions of XDS could read Bruker SMARTCCD frames. For a list of supported detectors, see http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/detectors.html . One may still convert SMARTCCD data to .pck data that the latest XDS understands (see 2pck in XDSwiki at http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/2pck ) I have created new articles "Bruker data" and "Oxford Diffraction data" in the CCP4 wiki @ http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/Bruker_data and http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/Oxford_Diffraction_data based on the postings from George Sheldrick, Phil Evans and Marcus Winter. The formatting is not yet particularly nice. Maybe this could server as a reminder that people who post such information are invited to consider depositing it in the CCP4 wiki! best, Kay George M. Sheldrick schrieb: > 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, XDS, 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). > > 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'. We have even used the resulting data successfully for > Sulfur-SAD phasing. > > I presume 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. > > George