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. Thanks, Pavel 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