Hi,
For refining an x-ray structure which has a ligand bound with multiple poses modeled as alternate confirmations, is there a way in phenix refine to maintain that the occupancy of each conformation is equal while allowing the sum total occupancy to vary (rather
than equal 1)? I realize the [0,1] min/max occupancy values are adjustable parameters -- my interpretation of the docs is that this is not possible, but I thought it'd be worth asking.
An example might be a ligand bound with partial occupancy near a rotational symmetry axis.
Thank you,
Dale
=============================
Dale Kreitler
AMX Beamline Scientist
National Synchrotron Light Source II
Building 745, Rm. 5L143
Upton, NY 11973
631-344-7318