Hello Carlos and David
Thank you so much for the suggestions.
The back bone of the Xray and the NMR structure is same but they differ
only by their side chain (mutated) still they adopt same backbone folding.
I will go through nmropt manual section. I will also perform few tests
varying weight.
Thanks a you so much for your kind suggestions.
Best regards
Vince
2016-02-03 13:49 GMT+01:00 David A Case <david.case.rutgers.edu>:
> 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 - 05:30:02 PST
