[phenixbb] occupancy refinement

Dalibor Milic dmilic at chem.pmf.hr
Thu Nov 25 14:34:50 PST 2010

On Čet, studeni 25, 2010 23:29, Pavel Afonine wrote:
> Could you please send the fraction of your PDB file containing atoms in
> question and explain occupancies of which atoms should be constrained in
> refinement and how. I think I'm confused now about what you are trying
> to achieve...

You have answered my question in your first post. I tried to achieve exactly

> constraint #1: occupancy(AGLU A 30) + occupancy(BGLU A 30)=1
> constraint #2: occupancy(AGLU A 30) = occupancy(AALA A 451)

which is currently not available in Phenix (as you wrote).

Best regards,

Dalibor Milic
Laboratory of General and Inorganic Chemistry
Department of Chemistry
Faculty of Science
University of Zagreb
Horvatovac 102a
HR-10000 Zagreb

phone:  +385 1 460 6377
fax:    +385 1 460 6341
e-mail: dmilic at chem.pmf.hr

More information about the phenixbb mailing list