Dear all,
We are encountering a differences in indexing using different XDS
versions, which results in either 2 or 4 mols/asu (SG P1; structure
determination via MR (30% seq ID model)) and either successful
refinement or stuck R/Rfree
- the data were collected at ESRF ID30A3 (Aiger detector) and extend to
about 2.3A resolution (CC1/2 ~50%)
The XDS version build 20180126 (and or autoprocessing at the ESRF via
autoproc, dials, xdsapp or grenade -> here also xds version from
20180126 used) gives us:
P1 38.65 50.76 61.11 110.057 99.945 90.197
XDS complains and I need to use "DEFPIX INTEGRATE CORRECT"
-> 2mols/asu, structure refines to R/Rfree of 22/25
In contrast the actual XDS-Version BUILT=20180409 results in:
P1 39.2 51.3 116.8 86.3 82.3 89.8
but XDS runs smoothly.
-> 4mols/asu, tNCS, R/Rfree stuck at 28/32
If I feed XDS with the smaller cell above, it fails.
(The smaller cell is also found by Xia2/dials via the CCP4i2 interface.)
Thus I am wondering, what are the differences between the two
XDS-versions? (I remember vaguely that there was a tread about different
XDS-versions, but couldn't find it..)
Cheers Sabine
--
------------------------------------------
Dr. Sabine Schneider
Research Group Leader
Technical University of Munich
Department of Chemistry
Chair of Biochemistry
Lichtenbergstr. 4
85748 Garching
Germany
Tel.: +49 (0) 89 289 13759
Fax: +49 (0) 89 289 13363
http://www.biochemie.ch.tum.de/index.php?id=919
--
------------------------------------------
Dr. Sabine Schneider
Research Group Leader
Technical University of Munich
Department of Chemistry
Chair of Biochemistry
Lichtenbergstr. 4
85748 Garching
Germany
Tel.: +49 (0) 89 289 13759
Fax: +49 (0) 89 289 13363
http://www.biochemie.ch.tum.de/index.php?id=919
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