On Wed, Feb 03, 2016, Vasantha Kumar wrote:
>
> I want to use x-ray dihedral angles in to NMR calculation. Due to chimeric
> nature (unlabelled) of my peptide I cant get experimental restraints
> (dihedral), hence to improve the quality of my structure I want to use
> x-ray dihedral angles. Just to guide folding of the molecule along with
> NOEs (experimental) how much force constant (weak) one must apply when your
> are imposing x.ray restraints. So that we have negligible contribusiton of
> the x.ray dihedral restraints.
I doubt that anyone on the list knows the answer here, since it depends on
your personal definition of "negligible". When you are using unusal
restraints, it is generally necessary to run some tests to see the effect of
using different weights.
>
> PS: is it allowed to use x-ray dihedrals in NMR structure calcualtion
A dihedral restraint in Amber has no knowledge of whether it was derived from
NMR or X-ray data (or, indeed, if it made up out of thin air....)
...dac
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Received on Wed Feb 03 2016 - 05:00:05 PST
