Hi Ian, I'm aware that this can be done with Buster (and probably also > phenix.refine): I'm asking specifically about Refmac. >
since you mentioned phenix.refine:I confirm it is possible to freeze any refinable parameters (coordinates, occupancy, xyz and iso/anisotropic B factors for any selected atoms). > Also on a related topic, a question: does Refmac take into account the > alternate bulk solvent density, i.e. if the ligand occupancy is x and no > alternate ordered water structure is specified, then the bulk solvent > occupancy in the volume occupied by the ligand should be 1-x ? Otherwise > the refined ligand occupancy(s) will obviously be over-estimated, to a > degree which is probably resolution-dependent (since the higher the > resolution the less will the ligand and bulk-solvent densities be > correlated). > I'm in the process of making exactly this available in phenix.refine: https://www.dropbox.com/s/u1lbnw3mck16gyy/afonine_00.pdf?dl=0 Pavel
