Dear Sabine,
I would first take a look at the respective log-files for differences in
parameter settings, in particular SPOT_RANGE / DATA_RANGE,
INCLUDE_RESOLUTION_RANGE.
Start with IDXREF.LP, then proceed to COLSPOT.LP.
The relevant parameters are always listed in the header of the log-files.
Programms like xxdiff or vimdiff are very useful to highlight the differences.
Best,
Tim
On Monday, August 6, 2018 4:50:56 PM CEST Sabine Schneider wrote:
> 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
--
--
Paul Scherrer Institut
Tim Gruene
- persoenlich -
OSUA/204
CH-5232 Villigen PSI
phone: +41 (0)56 310 5297
GPG Key ID = A46BEE1A
########################################################################
To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
|