Crystallography‎ > ‎Refinement‎ > ‎

Alternate conformations/occupancies

From:
Fitzgerald, JBC Vol. 265, No. 24, Issue of August 25 1990

The population of molecules in each orientation of the inhibitor was initially set at 50%. At equal occupancy, the refined mean isotropic thermal factors (B) for atoms in the two orientations were substantially different (12.0 for orientation A and 22.0 for B). Thus, the occupancies of the inhibitors were gradually adjusted to yield approximately equal mean B values for each orientation; the current occupancies are 0.58 and 0.42. The occupancies for the disordered side chains in residues that interact with the inhibitor were also adjusted, but the occupancies of disordered residues remote from interactions with the inhibitor were maintained at 0.50.

Example: