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 [email protected] Tel.: +49-30-94793-234/315 Büro: A 1.26 Labor: C 1.10 _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-users mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-users
