Well, I am dealing with a case (2.0 A data) in which overall refinement goes well (R/Rfree about 0.20/0.23), but the fit of side chains to electron density appears to be a little bit worse than it could be (many instances of atoms which appear a bit off the density centroid, easily corrected by RSR in Coot, for instance). Moreover, I found that the current phenix version gives me an Rfree about 1.5 % higher than an older version (dev-1343) did, with exactly the same input, and I suspect the reason may be the missing RSR component. Regards, Oliver ================================================ PD Dr. Oliver H. Weiergräber Institute of Complex Systems ICS-6: Structural Biochemistry Tel.: +49 2461 61-2028 Fax: +49 2461 61-9540 ================================================ ________________________________________ From: [email protected] [[email protected]] on behalf of Pavel Afonine [[email protected]] Sent: Wednesday, November 06, 2013 5:28 PM To: [email protected] Subject: Re: [phenixbb] real-space refinement Hi Oliver,
beginning with phenix 1.8.3, the individual_sites_real_space option will not run globally if, e.g., R < 0.25. Is there a way to force the original behaviour?
no. What's the reason to do this? Pavel _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen Huthmacher Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender), Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, Prof. Dr. Sebastian M. Schmidt ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------