PS: this does not work for very small atoms, e.g. waters. Here I let the
temperature factor take care of the occupancy as well.
Von: Schreuder, Herman /DE
Gesendet: Donnerstag, 3. März 2022 16:23
An: CCP4BB@JISCMAIL.AC.UK
Betreff: AW: [ccp4bb] Ligand occupancy refinement
Dear Ankanksha,
The lig
Dear Ankanksha,
The ligand is either present, or it is not present. It cannot be that some
atoms are present and others not. For ligands, I always use a single group
occupancy using the program Buster from global phasing. In my hands, this
always works. There is a correlation between occupancy
