Hi Marcus, the quick answer - yes, you can do it in Phenix. See occupancy refinement section of phenix.refine documentation: http://www.phenix-online.org/documentation/refinement.htm#anch22 Also, you can send me the PDB file and explain occupancies of which atoms should be refined and how, and I will send you back a working example. Pavel
We are interested in refining 3 distinct backbone conformations of a loop (A, B, C). Our crystals are very high resolution and the density is fairly distinct for each of these conformations.
In the simplest case - each individual backbone conformation has one residue in two alternative side chain conformations. (A1,A2; B1,B2; C1,C2).
We'd like to keep each pair of conformations assigned to the respective loop and then refine all six occupancies.
Is there such an option similar to the free parameters in shelx also available in phenix?