I do not think we "are there yet" especially when partial occupancies
come into play. Then it is a real mess.
We always collect "all available evidence" (databases, CSD, PDB
seraches, anomalous, distances, geometry, fluorescence spectrum at
beamline etc.) and then try to make the best guestimate ..
Dear Crystallographers,
While I acknowledge that assigning solvent/ions/waters to blobs of
density is prone to subjectivity, does anyone here know of any
attempts to rigorously assign solvent blobs based on their
characteristics, e.g., nearby residue types, height of peak, etc? I
wrote previously
