On 08.06.2012, at 12:04, Martin Ballaschk wrote:
It may well be that the NMR structure (1aey, from 1997!) does not reflect
reality well enough. At the moment relax is giving the crystal structure
(1shg, even older) with artificially added protons (Amber), and I'm hoping
that it'll yield different results.
Just this moment, the calculations finished. By first glance it looks much
less discouraging: The prolate model got selected, which is nearly spherical
from the looks. There is some Rex, especially for the eye-catching residue
48. That latter indeed makes sense.
But what's wrong with the NMR structure and what's so much better with the
X-ray crysta structure?
Cheers
Martin
P.S.: Here's the result (just in case you want to have look).
https://www.dropbox.com/sh/2iqayex7k5j7u3z/iX4yq7Fzjz
--
Martin Ballaschk
AG Schmieder
Leibniz-Institut für Molekulare Pharmakologie
Robert-Rössle-Str. 10
13125 Berlin
ballaschk@xxxxxxxxxxxxx
Tel.: +49-30-94793-234/315
Büro: A 1.26
Labor: C 1.10
Re: SH3, model-free failed (relax GUI)