Hi Maia,
I presume you are refining one occupancy per whole ligand (asuming that the ligand site is partially occupied), and not individual occupancies one per atom.
I think the best criteria are:
- the refined values of overall occupancy and individual B-factors;
- electron density maps: 2mFo-DFc and mFo-DFc.
Depending on ligand size, or better say, on the ratio whole_model_size/ligand_size, the R-factors (Rfree, specifically) may not be the best measures since they may not be sensitive enough to very local changes.
Pavel.
----- Original Message -----
From: [email protected]
Date: Tuesday, November 24, 2009 12:08 pm
Subject: Re: [phenixbb] occupancy refinement
To: PHENIX user mailing list
Hi, I am wondering what is the criteria for occupancy refinement of ligands. I noticed that R factors change very little, but the ligand B-factors change significantly . On the other hand, the occupancy is refined to the second digit after the decimal point. How can I find out the error for the refined occupancy of ligands?
Maia _______________________________________________ phenixbb mailing list [email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb