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 -- Dalibor Milic Laboratory of General and Inorganic Chemistry Department of Chemistry Faculty of Science University of Zagreb Horvatovac 102a HR-10000 Zagreb Croatia phone: +385 1 460 6377 fax: +385 1 460 6341 e-mail: [email protected]