[phenixbb] partial partial occupancy

Terry Lang terry at lego.berkeley.edu
Fri Jun 1 10:09:37 PDT 2012

Hey Everyone,

         I have partially occupied ligand that I am trying model.  The 
problem is that the ligand is in at least two conformations PLUS there 
is a side chain that occludes binding part of the time.  In other words, 
I'm aiming for something like:  Residue Conf A occ = 60%, Residue Conf B 
occ = 40%, Ligand Conf A 30%, Ligand Conf B 10%.  Phenix is happy having 
a single conformation below 100% occupancy but seems to force the total 
sum of multiple occupancy residues to be 100%.  Is there a way to turn 
that off for the ligand?


Paula Therese Lang
Postdoctoral Scholar
Alber Lab
UC Berkeley/QB3

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