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Re: [ccp4bb]: nmr-model-derived-b-factors



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On Tue, 2 May 2000, yves muller wrote:

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> Could somebody please point me to a program which derives pseudo
> B-factors from the r.m.s.deviations observed in an ensemble of NMR
> structures. This is to get a better starting model for molrep.
> Many thanks in advance
> Yves

I can only support Eleanor's suggestion, to use the whole bunch
of structures without transforming deviating structures into
averages and pseudo B-factors.
We did extensive testing of the NMR models of IL4 for molrep
and succeeded only with the final (best) NMR model set with a
whole bunch of the accepted individual structures.
A perfectly equivalent alternative is to calculate maps of all
the individual NMR structures and sum them up for your final
MolRep model map ...

Manfred
----------------------------------------------------------
 Dr. Manfred Buehner             Phone:  +49-931-888-4100
 Physiologische Chemie           FAX:    +49-931-888-4150
 Theodor-Boveri-Institut fuer Biowissenschaften
 Biozentrum der Universitaet Wuerzburg
 Am Hubland,  D-97074 WUERZBURG,  Germany
 Email:  buehner@biozentrum.uni-wuerzburg.de
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