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
signature.asc
Description: This is a digitally signed message part.
