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Re: General Q: MR with NMR models



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On Thu, 27 Jan 2000, Yu Wai Chen wrote:

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> Dear all,
> 
> I am doing some general studies concerning using NMR models in MR.  If
> you happen to know of any such cases, published and unpublished, can you
> give me some references?  I need both successful and failed cases.  I
> would also appreciate general discussions and experience sharing on this
> topic.  Thanks a lot.


J.Mol.Biol. 247, p. 360-372 (1995)

In the case of Interleukin 4 we used NMR and X-ray structures for MR.
NMR models behaved MUCH more badly than X-ray structures and worked
only in the final, highest refined stage. Best results were obtained
when the model was not an averaged structure with "synthetic" B-factors,
but when a whole bunch of, say, the best 20 trial structures were used,
thus giving a more or less correct representation of the probability of
the structure of mobile loops.
Since NMR structures tend to be obtained of relatively small protein
molecules, MR is particularly difficult. In our case rotation never
worked unless the Patterson origin was properly removed from BOTH data
sets.

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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