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:ccp...@jiscmail.ac.uk] On Behalf Of
George M. Sheldrick
Sent: 05 February 2010 10:36
To: CCP4BB@JISCMAIL.AC.UK
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:ccp...@jiscmail.ac.uk] On Behalf
Of
> > Dr. STEPHEN SIN-YIN, CHUI
> > Sent: Friday, February 05, 2010 8:32 AM
> > To: CCP4BB@JISCMAIL.AC.UK
> > 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)
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