[phenixbb] partial partial occupancy

Pavel Afonine pafonine at lbl.gov
Fri Jun 1 16:18:09 PDT 2012

Hi Terry,

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?
> Thanks
> Terry

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