Thank you for reminding me. There is a way to define residue ranges for mixed refinement. I think I did it by Boaz's request.
Keyword should be something like (there are ways of selecting particular atoms of residues, but I am not sure I have tested that thoroughly): brefine mixed anisou residues from <resnumber> <chain> to <resnumber> <chain> atoms <list of atoms> Full description of the keywords for mixed refinement is in this document (anisotropic refinement section): http://www.ysbl.york.ac.uk/refmac/data/refmac_news.html Thus option should be available from the latest ccp4 (but you need to use keyword, there is no buttons for this on the interface yet) Please let me know if it does not do what it is designed for. Regards Garib On 5 Aug 2011, at 11:51, Boaz Shaanan wrote: > I think Garib has looked into this and introduced an option to specify > residues range for iso/aniso B refinement in one of the latest refmac > versions. He'll probably jump into the thread soon to clarify this option. > > Boaz > > Boaz Shaanan, Ph.D. > Dept. of Life Sciences > Ben-Gurion University of the Negev > Beer-Sheva 84105 > Israel > > E-mail: [email protected] > Phone: 972-8-647-2220 Skype: boaz.shaanan > Fax: 972-8-647-2992 or 972-8-646-1710 > > > > > > ________________________________________ > From: CCP4 bulletin board [[email protected]] on behalf of Ethan Merritt > [[email protected]] > Sent: Thursday, August 04, 2011 6:26 PM > To: [email protected] > Subject: Re: [ccp4bb] Mixed Iso/Aniso in refmac5 > > On Thursday, 04 August 2011, Yuri Pompeu wrote: >> Hello everyone, >> How does refmac5 pick atoms for B-factor refinement, particularly with the >> mixed option enabled? > > In the MIX option, it simply keeps the atom treatment as it is given > in the input file. Atoms with an ANISOU record are refined anisotropically, > the remaining atoms are not. > > In the case of modeling anisotropy using TLS, the atom selection is done > in a separate file *.tls or *.tlsin. > > Ethan > > > >> I dont see a place for entering a manual selection, eg resname FMN... >> Thank you >> Garib N Murshudov Structural Studies Division MRC Laboratory of Molecular Biology Hills Road Cambridge CB2 0QH UK Email: [email protected] Web http://www.mrc-lmb.cam.ac.uk
