Re: [ccp4bb] HKL-MTZ conversion

[Kay Diederichs]

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