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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."