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
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