27 Jan
2010
27 Jan
'10
10:05 p.m.
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