Hi Maia,
I think the B values of your ligand have restraints on them
encouraging them to be similar to surrounding atoms. This additional
info reduces the dependence between occupancy and B value.
HTH
P
2010/1/27 Maia Cherney
Hi Pavel,
I have six ligands at partial occupacies in my structure. Simultaneous refinement of occupancy and B factors in phenix gives a value of 0.7 for the ligand occupancy that looks reasonable. How does phenix can perform such a refinement given the occupancies and B factors are highly correlated? Indeed, you can increase/decrease the ligand occupancies while simultaneously increacing/decreasing their B factors without changing the R factor value. What criteria does phenix use in such a refinement if R factor does not tell much?
Maia
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