Dear all, I have problem with occupancy refinement by Refmac5 for an overlapping electron density of part of residue (an arginine) and part of ligand (tetracyclic compound) (attached figures in Dropbox with a link as shown below).
https://www.dropbox.com/sh/ppmfp5dnpy1b9e9/AAAV79bOzPHQUrVYp9loMwyha?dl=0 I refined part of the side chain of residue 120 and ligand (chain J residue 1105) with Refmac keyword as shown below. Unfortunately, the side chain of arginine moves away from the density but the ligand stays in the density. As far as I understood, occupancy refinement with keyword 'occupancy group alts complete' means both R120 and the ligand do not meet each other. Did I miss something from the occupancy refinement keyword? occupancy group id 1 chain A residue 120 atom NE occupancy group id 1 chain A residue 120 atom CZ occupancy group id 1 chain A residue 120 atom NH2 occupancy group id 1 chain A residue 120 atom NH1 occupancy group id 1 chain A residue 120 atom CD occupancy group id 2 chain J residue 1105 occupancy group alts complete 1 2 occupancy refine Thank you for the advice. Best regards HK ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
