[phenixbb] amazing good statistics

Christian Roth christian.roth at bbz.uni-leipzig.de
Tue Apr 3 10:22:29 PDT 2012

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. 


Am Dienstag 03 April 2012 19:05:39 schrieb Nathaniel Echols:
> On Tue, Apr 3, 2012 at 9:59 AM, Christian Roth
> <christian.roth at bbz.uni-leipzig.de> 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
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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

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