Dear Alice, in case you are still working on setting up NCS-restraints in refinement (especially excluding those residues from NCS-restraints that are truly different): BUSTER [1] can do this automatically through the use of so-called "pruning" of the local structure similarity restraints [2]. It also takes care of symmetrical side-chains with equivalent atoms that have different atom names [3].
Please let us know off-list if you need further information. Cheers Clemens, Andrew & Gerard [1] http://www.globalphasing.com/buster/wiki/index.cgi?BusterCite http://www.globalphasing.com/buster/ [2] http://www.globalphasing.com/buster/manual/gelly/manual/gelly4A.html [3] http://www.globalphasing.com/buster/wiki/index.cgi?AutoBusterExamples On Tue, Feb 21, 2017 at 10:39:14AM +0000, Alice Dawson (Staff) wrote: > Dear all > > I am working on a structure with 10 monomers in the asymmetric unit (2 > pentamers). I am using the NCSR local option in Refmac to automatically > generate NCS restraints. This is working well (much better than the NCS > restraints I defined manually). However there is one residue in one subunit > that makes a hydrogen bond with an adjacent chain (due to crystal packing) > and this pulls the side chain over by abut 0.3A. Sadly this is too small to > cause these residues to be excluded automatically from the NCS restraints but > large enough to make the difference map nasty. Is there any way to exclude > residues from NCS local? > > Thanks (particularly as I have another 7 structures of the same protein to > tidy up) > Alice > > -- > Alice Dawson > WNH Lab > Division of Biological Chemistry and Drug Discovery > School of Life Sciences > University of Dundee > 01382 385744
