[phenixbb] Multiple conformations of disulfide

Matthew Merski merski at blur.compbio.ucsf.edu
Tue Sep 13 12:20:12 PDT 2011


I am trying to refine a surface cys that is alkylated by
beta-mercaptoethanol (BME). The BME appears to have two poses and I am
having trouble with getting phenix to understand the restraints.  When I
give the BME two conformations I get the error:

Sorry: No atom selected: "chain A and resname ABME and resid 165 and name

My link_params file looks like this:

refinement.geometry_restraints.edits {
  drgA_selection1 = chain A and resname ABME and resid 165 and name S2

 bond {
    action = *add
    atom_selection_1 = $drgA_selection1
    atom_selection_2 = $cys215_selection
distance_ideal = 2.05
    sigma = 0.02
    slack = None

Not calling it ABME of course results in a non-unique atom error.

Thanks for your help.

Matthew Merski
Shoichet Group
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