Hi Maia, re-reading your email (before archiving it) I realized that I don't understand what you mean by "the occupancy is refined to the second digit after the decimal point."... It is reported in PDB file with two digits, like 0.95, but the refined value is not truncated to this. Also, I bet you will never see a difference in R-factors or maps if your atom has say 1.00 or 0.99 occupancy. Pavel. On 11/24/09 12:07 PM, [email protected] wrote:
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?
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