Re: [ccp4bb]: R-sym I/sigI etc...

[<jbosch@biochem.mpg.de>]

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I would recommend to read this paper and ask for the software:

Badger, J., and Hendle, J. (2002). Reliable quality-control methods
for protein crystal structures. Acta Crystallographica Section D
Biological Crystallography 58, 284-291.


The emergence of structure-determination initiatives that employ
high-throughput protein crystallography emphasizes the need to
establish quality-control methods for screening the resulting models
prior to deposition with the public data banks. An in-house database
of 26 new protein structures, associated diffraction data and
high-quality experimentally determined electron-density maps have been
used to develop (i) a set of minimal global quality criteria that a
structure must meet before the refinement may be considered completed
and (ii) a reliable set of indicators for detecting local errors in
protein structures. These criteria have been applied to detecting
local errors to a set of structures recently deposited in the Protein
Data Bank and it is estimated that about 3% of amino acids are
incorrectly modeled.

Juergen


Juergen Bosch                                                   
Max Planck Institute for Biochemistry                          
Department of Molecular Structural Biology                      
Am Klopferspitz 18a                                             
D-82152 Martinsried, Germany

Tel -49 -89 8578 2648
Fax -49 -89 8578 2641
bosch@biochem.mpg.de
http://www.biochem.mpg.de/