Dear all Thank you very much for your suggestions. I will try making a number of models in which the atom has different occupancies (e.g. 0.1-1.0). Then, I will refine them by restraining the B-factors. Actually, our structure contains some reaction intermediates not only the substrate. So I would like to estimate the ratio. Best regards Masaki -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Pavel Afonine Sent: Thursday, February 12, 2015 6:36 AM To: Dale Tronrud; [email protected] Subject: Re: [phenixbb] How should we estimate the "uncertainty" of the occupancy of an atom? Hi Dale,
P.S. I'll look up the paper you reference but my university does not subscribe to acta Cryst and getting those papers takes time.
it is open access: http://phenix-online.org/papers/wd5073_reprint.pdf All the best, Pavel _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb