I also see this relatively frequently when refining models in low res maps.
Cheers Oli On Thu, 13 Oct 2016 09:29:41 +0100, Martin Montgomery <m...@mrc-mbu.cam.ac.uk> wrote: >Hi Paul, > >I have been seeing this occasionally with coot 0.8.4 onward (currently using >0.8.7-pre) even with data to 2.5 Å. It usually happens if I use the “auto fit >rotamer" on a neighbouring residue. >It can be tricky to sort out sometimes taking several goes with “regularise >zone” then “real space refine”. > >Regards > >MGM > > > >Martin G Montgomery >ATP Synthase Group >MRC Mitochondrial Biology Unit >Wellcome Trust/MRC Building >Cambridge Biomedical Campus >Hills Road >Cambridge >Great Britain >CB2 0XY > >www.mrc-mbu.cam.ac.uk > > > > > > >> On 13 Oct 2016, at 02:45, Paul Emsley <pems...@mrc-lmb.cam.ac.uk> wrote: >> >> On 12/10/2016 13:43, Kevin Jude wrote: >>> I am frequently getting distortions of proline residues during real space >>> refinement - >>> specifically, close approaches between C and CD (pictured). It's hard to >>> nail down exactly >>> what is happening but it seems like planar peptide restraints aren't >>> working for Pro >>> residues. >> >> That's weird - I have not seen that before. The C-N-CD angle restraints >> should keep these atoms apart. You should tabulate ligand distortions to >> investigate. >> >> Paul. > >
