On 16:04 Fri 28 Nov , Ethan A Merritt wrote:
> On Friday 28 November 2008, Ben Akiyama wrote:
> > I am measuring and comparing torsion angles in several solved
> > crystal structures of RNA helices using AMIGOS. I was wondering if
> > anyone knows of a program that can give me an idea of the error in
> > these measurements based on coordinate error, b-factors, etc.
>
> If you mean real torsion angles, the only quantitative way to do this
> is to do full-matrix refinement, invert the matrix, and derive error
> estimates from the off-diagonal terms. That is not something you can
> do after the fact from a previously refined structure.
I'm trying to answer a related question right now. Does anyone have a
good feeling for how this method would compare with (1) propagated error
from the coordinate esu and also with (2) repeated refinements using
randomized coordinates against the same data set?
--
Thanks,
Donnie
Donnie Berkholz
Developer, Gentoo Linux
Blog: http://dberkholz.wordpress.com
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