You dont say what resolution your data goes to - certainly REFMAC and I guess PHENIX have restraints to prevent van der waal clashes. If there is high resolution data then these restraints can be overridden to some extent. Maybe set the occupancy of the PRO C=O to 0.0 and see where the TYR finishes up? Eleanor
On Mon, 19 Oct 2020 at 19:58, Paul Emsley <pems...@mrc-lmb.cam.ac.uk> wrote: > > On 19/10/2020 19:52, Boniecki, Michal wrote: > > > I have a problem during refining with one of the Tyr residues. It is > constantly pushed out of the position during refinement in all 4 chains in > ASU. > I have tried to exclude it from refinement in phenix but it is refined > anyway out of the position with wrong geometry. Is there a possibility to > fix it during refinement? > > > If this is a question about refinement in phenix, then this may not be the > most useful mailing list. If this is a question about how to pin down atoms > and tweak bonds and contacts in Coot or Refmac, then we can proceed. > > > Regards, > > Paul. > > > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
