How good is good (was Re: Comment to S.Blocklehurst (Re: Well, ...))

John Kuszewski johnk at spasm.niddk.nih.gov
Fri May 5 13:15:38 EST 1995


In article <3odceg$dah at nexus.uiowa.edu>, kpmurphy at blue.weeg.uiowa.edu (murphy kenneth p) writes:

|> This brings up a question I've always had regarding structure prediction.  How
|> close do you have to be to the crystal structure to say you predicted it?  When
|> you say 1.0 A, do you mean for all atoms or just backbone?  What's the rmsd for
|> NMR and xtal structures of the same protein if you include all atoms and not
|> just backbone?

Hi Kip,

Interleukin-1B has been independently solved several times by 
xtallography and once by NMR.  The all-atom RMSDs between the 
several structures were (I think) about 1 Angstrom, but all 
the structures were very high-resolution.  Lower-res structures
tend not to agree with NMR structures so well.

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John Kuszewski                     ||  |/  /|  ||      
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