Re: [ccp4bb] HKL-MTZ conversion

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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Subject: Re: how to improve resolution
From: Debajyoti Dutta debajyoti_dutta47 {- at -} REDIFFMAIL {- dot -} COM
Date: 2010-02-06

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Subject: sca 4.0 from Ranganathan's lab is available
From: Boaz Shaanan bshaanan {- at -} BGU {- dot -} AC {- dot -} IL
Date: 2010-02-07

Subject: Re: HKL-MTZ conversion
From: Kay Diederichs kay {- dot -} diederichs {- at -} UNI-KONSTANZ {- dot -} DE
Date: 2010-02-06

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

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: how to improve resolution
From: Debajyoti Dutta debajyoti_dutta47 {- at -} REDIFFMAIL {- dot -} COM
Date: 2010-02-06

Next message:
Subject: sca 4.0 from Ranganathan's lab is available
From: Boaz Shaanan bshaanan {- at -} BGU {- dot -} AC {- dot -} IL
Date: 2010-02-07