[phenixbb] How should we estimate the "uncertainty" of the occupancy of an atom?

Masaki UNNO unno19 at mx.ibaraki.ac.jp
Wed Feb 11 16:13:51 PST 2015

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
Actually, our structure contains some reaction intermediates not only the
substrate. So I would like to estimate the ratio.

Best regards

-----Original Message-----
From: phenixbb-bounces at phenix-online.org
[mailto:phenixbb-bounces at phenix-online.org] On Behalf Of Pavel Afonine
Sent: Thursday, February 12, 2015 6:36 AM
To: Dale Tronrud; phenixbb at phenix-online.org
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:


All the best,

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