Hello,
I'm new in x-ray crystallography and trying to compute real-space
electron density for ligands. The goal is to evaluate match of ligands
with density peaks (like computing local R values in real space). What
would be the best electron density function that considers ligand atomic
numbers/radii, density map resolution, and some local protein
information (to estimate B values of ligand atoms)?
Thank you in advance.
Qing Zhang
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