[phenixbb] phenix.refine restraint

Simon Kolstoe s.kolstoe at ucl.ac.uk
Mon Sep 12 04:50:14 PDT 2011

Dear phenixbb,

I'm trying to constrain a ligand-metal bond that is continuously getting altered by phenix.refine (my data's only 3.2A). I've added the following restraint but it just doesn't seem to be holding the bond length during refinement. Is there a different way of telling phenix.refine not to alter this distance? (I'm doing it all on the command line & by editing the .def file).

refinement.geometry_restraints.edits {
  bond {
    action = *add
    atom_selection_1 = name CA   and chain X and resname CA and resseq    1
    atom_selection_2 = name  O1  and chain L and resname ROC and resseq    1
    distance_ideal = 2.380000
    sigma = 0.100



Dr Simon Kolstoe
Laboratory for Protein Crystallography
Centre for Amyloidosis & Acute Phase Proteins
UCL Medical School
Rowland Hill Street, London NW3 2PF

Tel: 020 7433 2765

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