WG: WG: [ccp4bb]: validation of protein crystal structures

[Hovestreydt Eric <Eric.Hovestreydt@bruker-axs.de>]

***  For details on how to be removed from this list visit the  ***
***    CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html    ***

This information is summarized in the .lst after every SHELXL refinement
cycle, and is also included in the PDB deposition file using the B
instruction in SHELXPRO.
George Sheldrick
> >
	> > 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
<http://www.uni-koeln.de/math-nat-fak/biochemie/ds/dsak_e.htm>