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Re: [ccp4bb]: need estimated error of occupancy
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Hi Susan,
have a look at the peak heights in the anomalous difference electron
density map. Even far from any absorption edge you often have a
significant anomalous signal. Calibrate it against the sulfur peak
heights, then you may be able to get a decent estimate of the
occupancy of your ions.
-Manfred.
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* Dr. Manfred S. Weiss *
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On Tue, 21 May 2002, Susan Heffron wrote:
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> *** CCP4 home page http://www.ccp4.ac.uk ***
>
> Hi all.
>
> We are looking for a method to calculate the "estimated error" for the
> occupancy values of the ions in our protein structure. The occupancy
> was refined in X-PLOR or CNS. A reviewer of our paper is requiring an
> "estimated error" of these values. All suggestions for how to calculate
> this are appreciated.
>
> Sincerely,
> Susan
>
> --
> ------------------------------------------------------------------
> Susan Heffron
> Dept. of Physiology and Biophysics
> University of California, Irvine
> Irvine, CA 92697-4560 U.S.A.
> phone: (949) 824-4625
> FAX: (949) 824-8540
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>