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

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Dale Kreitler
AMX Beamline Scientist
National Synchrotron Light Source II
Building 745, Rm. 5L143
Upton, NY 11973
631-344-7318