 |
 |
As a complement to the earlier comments from George: CrysAlisPro is the name Oxford Diffraction uses to describe their instrument control and data reduction software; it writes out frames in Oxford format and can convert its frames to XDS, (i)MOSFLM and MAR compatible formats. In the standard Oxford Diffraction system, the frames are integrated by the CrysAlisPro 'dc proffit module' which outputs reflections in a variety of hkl formats (hkl, cif, mtz, Bruker). EVAL, XDS, d*TREK, CysAlisPro and possibly other integration programs can also process Bruker frames, but only SAINT, EVAL and CrysAlisPro can currently integrate the diffraction patterns of non-merohedrally twinned and modulated structures (in up to 6 dimensions). For scaling, Oxford Diffraction provides SCALE3 ABSPACK (for scaling normal and modulated structures and non-merohedral twins). SCALE3 ABSPACK provides a similar functionality to SCALEPACK, SCALA and additionally also provides a detector sensitivity correction similar to Wolfgang Kabsch's XSCALE. It outputs merged or unmerged reflection lists in various ASCII formats that can be converted to .mtz by, for example, the CCP4 program COMBAT. SCALE3 ABSPACK provides the empirical corrections for non-merohedral twins. The TWIN FINALIZER 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 TWIN FINALIZER de-convolutes overlapping reflections. Marcus Winter. -----Original Message----- From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of George M. Sheldrick Sent: 05 February 2010 10:36 To: [log in to unmask] Subject: Re: [ccp4bb] HKL-MTZ conversion 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 Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-22582 On Fri, 5 Feb 2010, Phil Evans wrote: > The latest latest version of Pointless from our ftp server here will convert output from SAINT to mtz for input into Scala etc. I'm guessing that Proteum X8 is the same as SAINT (is it?) > > Phil > > >>>> > I've done some work on Pointless & Scala to try to make them work properly for Saint Phi scans, and to allow for Phi going backwards. I believe I now have it working correctly (I hope) > > The files are on our ftp site > > ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/ > > pointless-1.4.9.tar.gz source > pointless-1.4.9.linux executable > > scala-3.3.18.tar.gz source > scala-3.3.18.linux executable > > > On 5 Feb 2010, at 06:36, Sylvia Fanucchi wrote: > > > Use combat > > > > -----Original Message----- > > From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of > > Dr. STEPHEN SIN-YIN, CHUI > > Sent: Friday, February 05, 2010 8:32 AM > > To: [log in to unmask] > > Subject: [ccp4bb] HKL-MTZ conversion > > > > Dear All, > > > > can anyone of you using Bruker PROTEUM X8? How can I convert HKL to MTZ > > in > > CCP4i? > > I want to do data analysis (TRUNCATE) for the dataset. > > > > Many thanks! > > > > stephen > > > > -- > > Dr. Stephen Sin-Yin Chui > > Research Assistant Professor, > > Department of Chemistry, > > The University of Hong Kong, Pokfulam Road, > > Hong Kong SAR, China. > > Tel: 22415814 (Office), 22415818 (X-ray Diffraction Laboratory) > > <html><p><font face = "verdana" size = "0.8" color = "navy">This communication is intended for the addressee only. It is confidential. If you have received this communication in error, please notify us immediately and destroy the original message. You may not copy or disseminate this communication without the permission of the University. Only authorized signatories are competent to enter into agreements on behalf of the University and recipients are thus advised that the content of this message may not be legally binding on the University and may contain the personal views and opinions of the author, which are not necessarily the views and opinions of The University of the Witwatersrand, Johannesburg. All agreements between the University and outsiders are subject to South African Law unless the University agrees in writing to the contrary.</font></p></html> >