Thank you all, for your replies! Some of you suggested that there
could be reflections at the corners of the detector, which are 'cutted
by the edges'. This also came to my mind, but the data was collected
until 1.7A at the edges.
I will take the advice to refine against the low and the high
resolution cutted datasets and compare them. (For high resolution
limit refinement I got a R-work of 0.2098 and R-free of 0.2655 after a
few refinement cycles with phenix using isotropic parameters)
Thanks again for your help.
Best regards,
Matthias Oebbeke
Zitat von "Winter, Graeme (DLSLtd,RAL,LSCI)" <graeme.win...@diamond.ac.uk>:
The data are > 90% complete at low resolution, where the
completeness is more important, so this is probably fine - you would
probably benefit from better detector placement in the future as
the data are good to the edge.
Was the detector offset or just too far away? 120° for an oP lattice
should be relatively complete - as appears to be the case for low
angle data here.
The reflections you have measured are almost certainly a better
estimate of F^2 than 0, which is what you are saying if you do throw
them away :-)
Best wishes Graeme
On 25 Nov 2019, at 13:11, Matthias Oebbeke
<oebbe...@staff.uni-marburg.de> wrote:
Dear ccp4 Bulletin Board,
I collected a dataset at a synchrotron beamline and got the
statistics (CORRECT.LP) after processing (using xds) shown in the
attached pdf-file.
Do you think this dataset is usable, due to its low completeness?
As you can see in the attached file the completeness is just 50% in
the highest resolution shell, whereas the I over Sigma is above 2
and also the CC 1/2 (80%) and the R factors (36.8%) have reasonable
values. Furthermore the overall statistic are good regarding R
factor, CC 1/2 and I over Sigma. The only problem seems to be the
completeness. If I would set the cut-off at a lower resolution to
get good completeness, I would throw away nearly half of my
reflections.
I'm happy to here your opinion. In Addition to that: The space
group is orthorhombic and the dataset was collected over 120° using
fine slicing (0.1°).
Best regards,
Matthias Oebbeke
--
Matthias Oebbeke, M.Sc.
Research Group of Professor Dr. G. Klebe
Institute of Pharmaceutical Chemistry
Philipps-University Marburg
Marbacher Weg 6, 35032 Marburg, Germany
Phone: +49-6421-28-21392
Mail: oebbe...@staff.uni-marburg.de
www.agklebe.de
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<CORRECT_LP.pdf>
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Matthias Oebbeke, M.Sc.
Research Group of Professor Dr. G. Klebe
Institute of Pharmaceutical Chemistry
Philipps-University Marburg
Marbacher Weg 6, 35032 Marburg, Germany
Phone: +49-6421-28-21392
Mail: oebbe...@staff.uni-marburg.de
www.agklebe.de
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