[phenixbb] partial partial occupancy
pafonine at lbl.gov
Fri Jun 1 16:18:09 PDT 2012
can you send me (off-list) the PDB file or its fragment that contains
atoms in questions and explain how their occupancies are supposed to be
refined. Then I will send you back a working example.
On 6/1/12 10:09 AM, Terry Lang wrote:
> 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?
More information about the phenixbb