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Re: [ccp4bb]: Cruickshank DPI calculation ?
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On Thu, 2002-12-19 at 15:43, Harry Powell wrote:
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> On 19 Dec 2002, David Guerra [ISO-8859-1] Aragăo wrote:
>
> > is their an expedite way of calculating aproximate coordinate errors for
> > a specific atom position ?
>
> I think you can really only do this (for atoms in general positions) from
> an analysis of the covariance matrix after refinement has converged - but
> I'm happy to be corrected.
>
> Harry
> --
> Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre, Hills
> Road, Cambridge, CB2 2QH
>
>
>
My idea was to produce something like Figure 2A on:
"Simplified error estimation a la Cruickshank in macromolecular
crystallography"
Garib N. Murshudov and Eleanor J. Dodson
http://www.ccp4.ac.uk/newsletter33/murshudov.html
and then extrapolate for an atom with a B of XX an e.s.u. for
coordinates
For what I understand I have all the values to fill the equations
presented in the above CCP4 Newsletter. But how ?
Merry Christmas to all
David
--
David Aragao
Linux User nș 237333 on http://counter.li.org/
"Good judgement comes with experience. Unfortunately,
the experience usually comes from bad judgement."