Re: [ccp4bb] Model ensemble for x-ray crystallography

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Subject: Model ensemble for x-ray crystallography
From: Lucas Bleicher lbleicher {- at -} YAHOO {- dot -} COM
Date: 2008-03-28

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Subject: Re: Model ensemble for x-ray crystallography
From: price {- at -} UCHICAGO {- dot -} EDU price {- at -} UCHICAGO {- dot -} EDU
Date: 2008-03-28

Subject: Re: Model ensemble for x-ray crystallography
From: "Santarsiero, Bernard D {- dot -} " bds {- at -} UIC {- dot -} EDU
Date: 2008-03-28

On Fri, March 28, 2008 10:13 am, Lucas Bleicher wrote:
> Some time ago I've heard about the idea of proposing
> an ensemble of models (as in NMR), instead of a single
> model for x-ray crystallography structures. If I
> remember correctly, this idea has been published
> somewhere. Can anyone tell me what article is that?
>
> Lucas
>
>
> Abra sua conta no Yahoo! Mail, o único sem limite de espaço para
> armazenamento!
> http://br.mail.yahoo.com/
>

The earliest I recall hearing about this from was W. F. van Gunsteren,
where he used an ensemble average of ten chains instead of a a single atom
chain with anisotropic Gaussian displacement parameters. Check out:

P. Gros, M. Fujinaga, B. W. Dijkstra, K. H. Kalk, and W. G. J. Hol, Acta
Cryst., B45, 488-499 (1989)

Bernie

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Previous message:
Subject: Model ensemble for x-ray crystallography
From: Lucas Bleicher lbleicher {- at -} YAHOO {- dot -} COM
Date: 2008-03-28

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Subject: Re: Model ensemble for x-ray crystallography
From: price {- at -} UCHICAGO {- dot -} EDU price {- at -} UCHICAGO {- dot -} EDU
Date: 2008-03-28