Re: [ccp4bb] Issues with latest XDS (20171218)

Thank you Kay! Speaking as a beamline scientist I agree that the instrument should be set up right and things like the distance, beam center, and various angles should be known. However, also speaking as a beamline scientist I feel I should point out that EVERY instrument goes through at

Re: [ccp4bb] Issues with latest XDS (20171218)

Dear all, a new BUILT of XDS is available for academic users at http://xds.mpimf-heidelberg.mpg.de . This reverts to the old distance refinement behavior with its larger radius of convergence, and is relevant for processing data from beamlines where the header distance is not accurate. Thanks

Re: [ccp4bb] Issues with latest XDS (20171218)

Dear Keitaro, I have come to the exact same conclusions, and the next version of XDS will revert to the old refinement behavior. As a preview, I've uploaded a fixed Linux binary (not the whole package, just xds_par) to

Re: [ccp4bb] Issues with latest XDS (20171218)

Dear Kay, I also tested this using a publicly available data of thaumatin https://zenodo.org/record/10271 (resolution ~1.4 Å, wavelength= 0.97625 Å). The camera distance from header is 265.27 mm. I tested this original distance and some shifts (+1, +2, +4, ..., +32 mm) with different versions of

Re: [ccp4bb] Issues with latest XDS (20171218)

To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Issues with latest XDS (20171218) I agree that accurate and complete image header information is useful, but not universal. How about a routine similar to dials.discover_better_experimental_model? W. On Wed, Jan 24, 2018 at 10:12 AM, Engin Özkan <

Re: [ccp4bb] Issues with latest XDS (20171218)

>>PD Dr. Oliver H. Weiergräber >>Institute of Complex Systems >>ICS-6: Structural Biochemistry >>Tel.: +49 2461 61-2028 >>Fax: +49 2461 61-9540 >> >> >> >> >> ____________ >> From: C

Re: [ccp4bb] Issues with latest XDS (20171218)

_ From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Clemens Vonrhein [vonrh...@globalphasing.com] Sent: Wednesday, January 24, 2018 2:39 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Issues with latest XDS (20171218) Dear Oliver, yes, there are other changes to the

Re: [ccp4bb] Issues with latest XDS (20171218)

Dear Georg, On Wed, 24 Jan 2018 14:38:09 +0100, Georg Mlynek wrote: >Dear Kay, thank you ver much for the (as always) detailed and nicely >explained answer. > >However this brings up some questions for me: > >1. Could you please tell me how the "correct

Re: [ccp4bb] Issues with latest XDS (20171218)

on behalf of Clemens Vonrhein [vonrh...@globalphasing.com] Sent: Wednesday, January 24, 2018 2:39 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Issues with latest XDS (20171218) Dear Oliver, yes, there are other changes to the parameter refinement procedure within XDS as far as I understand.

Re: [ccp4bb] Issues with latest XDS (20171218)

___ > From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Kay Diederichs > [kay.diederi...@uni-konstanz.de] > Sent: Tuesday, January 23, 2018 9:16 PM > To: CCP4BB@JISCMAIL.AC.UK > Subject: Re: [ccp4bb] Issues with latest XDS (20171218) > > Dear O

Re: [ccp4bb] Issues with latest XDS (20171218)

Dear Kay, thank you ver much for the (as always) detailed and nicely explained answer. However this brings up some questions for me: 1. Could you please tell me how the "correct high-resolution cutoff" will effect the data processing in the INTEGRATE CORRECT step. In other words what will

Re: [ccp4bb] Issues with latest XDS (20171218)

with latest XDS (20171218) Dear Oliver, sorry for the trouble! A default should be correct in the majority of situations, but it's impossible to have it work for _all_ situations. The XDS default for REFINE(IDXREF) was changed (i.e. POSITION was removed) to improve the indexing for weak and lousy

Re: [ccp4bb] Issues with latest XDS (20171218)

Dear Oliver, sorry for the trouble! A default should be correct in the majority of situations, but it's impossible to have it work for _all_ situations. The XDS default for REFINE(IDXREF) was changed (i.e. POSITION was removed) to improve the indexing for weak and lousy data, _and_ because the

[ccp4bb] Issues with latest XDS (20171218)

Dear all, After upgrading XDS from build date 20170601 to 20171218, I am experiencing severe degradation of apparent data quality reported by CORRECT for certain data sets. Following first indications of issues with a slightly problematic candidate, I went back to a previously very