One thing that is superior is that the scala output gives you a better
feel for the data quality, especially thanks to the per-image plots, for
things like B-factor decay.
Or should I say: it works better for *me*. All other scaling programs
are more terse than scala, but maybe I've just never figured out where
to look.
phx.
On 05/02/2010 10:42, Phil Evans wrote:
On 5 Feb 2010, at 10:35, George M. Sheldrick wrote:
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.
Yes Pointless read .raw files, based on documentation for SAINT and some
example files kindly supplied to me.
I have no reason suppose that the POINTLESS-SCALA route is superior to any
other, but it has been requested by users.
I am also aware that in comparing different data processing routes it is very difficult
to decide whether one route is "better" than another. What is the score?
Note that earlier versions of Pointless& Scala than the ones I mentioned here
are wrong for Phi scans on a 3-axis goniostat (the geometry calculation for
secondary absorption was wrong, I think because I originally assumed that people
would always use Omega scans)
Phil
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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