[phenixbb] constrained occupancy groups in phenix.refine

Lionel Costenaro lcocri at ibmb.csic.es
Fri Sep 3 08:23:19 PDT 2010


A portion of my structure have two conformations at an interface between two
(NCS) protein chains -in addition to other alternates conformations
In both chains, I defined alt_A as one conformation and alt_B as the second
conformation, and also for the waters in this region.
I would like to constrained the occupancy of these conformations.
I though that the following selections would do the job:

occupancies {
      constrained_group {
        selection = "(chain A or chain B) and (resseq 105 or resseq 110:112
or resseq 140:143) and altid A"

After refinement, all alt_A selected residues do have the same occupancy,
but not the same occupancies for alt_B and the sum for one residue (occu
alt_A +occu alt_B) is not 1.
Adding a second group with the same selection but "altid B", constrains also
the alt_B occupancies but the sum is still not 1.

How should I defined my group(s)?
Is it possible to select several non continuous residues from one chain
(that's for the waters) without repeating each time "or resseq" ?

Best regards,
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