Re: [ccp4bb] cell discrepancies and stuck refinement using different XDS-versions

2018-08-07 Thread Keller, Jacob
>>But there is no rule without exception, Well, occasionally there is. JPK To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1

Re: [ccp4bb] cell discrepancies and stuck refinement using different XDS-versions

2018-08-07 Thread Kay Diederichs
Dear all, I post this again to CCP4BB because some people informed me that they received an empty email from me. This time I use my email client; previously I used the Jiscmail web interface - does anybody know what went wrong? Hopefully it works this time. Sorry if you get this twice. Kay De

Re: [ccp4bb] cell discrepancies and stuck refinement using different XDS-versions

2018-08-07 Thread Kay Diederichs
Dear Sabine, indeed, the differences between the last XDS versions are in the area of indexing, with BUILT=20180409 being the most robust (and recommended) one. This gives the desired results in all my tests, and GlobalPhasing has successfully tested it with ~60 difficult cases. But there is n

Re: [ccp4bb] cell discrepancies and stuck refinement using different XDS-versions

2018-08-06 Thread Tim Gruene
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.

[ccp4bb] cell discrepancies and stuck refinement using different XDS-versions

2018-08-06 Thread Sabine Schneider
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)