Re: [phenixbb] amazing good statistics

Hi Nat, Throughout the refinement yes. The initial Molrep was done in Phaser. It turned out that not I4 but I41 was the correct space group. I had already a I4I mtz ready for use and used that at the end . Not really a good Idea, but I thought after some macrocycles with sim annealing and rebuilding will overcome a potential coupling between the two sets. Maybe It was enough. I should take over the Rfree set of the very first I4 mtz and see what happen. Christian Am Dienstag 03 April 2012 19:05:39 schrieb Nathaniel Echols:

On Tue, Apr 3, 2012 at 9:59 AM, Christian Roth

wrote:

...

After refinement I have a R/Rfree of 0.1294/0.1670. In some shells there are values close to 0.100 and in the lowest shell Rfree is lower than Rwork.

Are you absolutely certain that you used the same R-free flags throughout refinement?

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

-- Christian Roth Institut für Bioanalytische Chemie Biotechnologisch-Biomedizinisches Zentrum Fakultät für Chemie und Mineralogie Universität Leipzig Deutscher Platz 5 04103 Leipzig Telefon: +49 (0)341 97 31316 Fax: +49 (0)341 97 31319