[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?
Thanks
Terry
--
Paula Therese Lang
Postdoctoral Scholar
Alber Lab
UC Berkeley/QB3
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