[phenixbb] refinement of a ligand with alternate conformations in one region but not the other.
PAfonine at lbl.gov
Mon May 25 17:20:19 PDT 2009
> Last question is it possible that for the variable regions I may end
> up with a sum of occupancies that is not 1 while for the fixed region
> it might end up being one?
the way it is implemented in phenix.refine - no, the sum of occupancies
of atoms in alternative conformations is constrained to be 1.
However, if your constrained group has only one selection, for example:
selection = chain A and resseq 123
than refined occupancies for all atoms in entry number 123 in chain A
will be refined to a number between 0 and 1 and will be equal to each
other. Sometime it is useful for refinement of partially occupied ligands.
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