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Hi Karolina, both ways you described should work.. Could you send me the inputs (off-list) so I have a closer look? Thanks! Pavel On 7/9/12 4:01 PM, Karolina Michalska wrote:
Hi all,
I'm refining a structure with a phosphate ion on a 3-fold axis. I set occupancy manually to 0.33 and after refinement the ion has huge B-factor (close to 100) and there is a lot of positive electron density. I found somewhere that phenix recognizes special positions and there is not need to adjust occupancy manually. so I set it to 1 again and re-refined. This time my phosphate sits in a mixture of negative and positive density with B factor around 90 (for comparison Refmac refines it to ~20). Now I'm confused which procedure to follow.
Karolina _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb