Re: [phenixbb] editing geometry restraints for C-beta deviation

Thanks Nat, I will try this immediately. Best, Wally On Aug 17, 2012, at 1:06 PM, Nathaniel Echols wrote:

On Fri, Aug 17, 2012 at 9:57 AM, Walter Novak wrote:

...

This residue is in an interesting location as it contacts a mutation, so perhaps we can expect some deviation. I am fairly sure Markus is on the right track (thanks for forwarding this!). I have been experimenting with an alternate conformer (there is some positive difference density, but it isn't as clear cut as many of the other cases).

A simple trick you could try is to reduce the occupancy of the Thr in the single-conformer model (somewhere in the 0.5-0.75 range is good) and re-calculate the maps. Sometimes this makes the difference map clear enough to show where the second conformation goes, since it isn't quite as flattened out by presence of the (full-occupancy) primary conformation.

-Nat _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb

Walter R.P. Novak Byron K. Trippet Assistant Professor of Chemistry Wabash College 301 W. Wabash Avenue Crawfordsville, IN 47933 Phone: 765-361-6407 Fax: 765-361-6149