Re: [ccp4bb]: validation of protein crystal structures

["Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>]

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Joerg Mueller wrote:
> 
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> Dear All,
> 
> I have refined a high resolution crystal structure using various program
> packages (cns, refmac, shelx). For the comparison and validation of the
> models I would like to get some statistics such as rmsd of chiral
> volume, bond length, bond angles, torsion angles, contacts between non
> bonded atoms etc. (the refmac output includes these information).
> I am not searching for a program which produces plots (procheck) or
> individual rmsd. I would like to have overall values.
> Is there a program able to do this and is such an analyse reasonable to
> compare the models?
> 
> Thanks in advance
> Joerg
> 
> --
> Joerg Mueller                 Department of Biochemistry
> Phone +49-221-4706443         University of Cologne
>                  6455         Zuelpicher Strasse 47
> Fax   +49-221-4705092         50674 Koeln, Germany
> http://www.uni-koeln.de/math-nat-fak/biochemie/ds/dsak_e.htm


 The easiest way to compare results is take all the models and run each
of them through REFMAC for 1 cycle only;
 The Initial statistics will give you a direct comparison..

 Whether or not any of these statistics tell you that one model is
better or worse than another is of course another matter!


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Eleanor J.Dodson, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 44 49, work:  +44 (1904) 43 25 65
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