I suggest that whoever did the refinement does not yet understand Rfree nor how to keep it free. This can happen if an Rfree set is chosen after the structure or an essentially identical structure is solved. For instance, choosing a different Rfree set for a liganded structure or a simple mutant that has already been refined using those spots in Rwork. G

On Nov 20, 2014, at 8:52 AM, Singh, Bishal wrote:

Hello everybody, While depositing a structure in PDB, I observed that Rwork was more than Rfree in the highest resolution shell and in a few more shells as well. I shall be delighted if somebody can suggest me the reasons and also what should I do now.

With regards, Bishal PhD student, DKFZ, University of Heidelberg, Germany _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb

George N. Phillips, Jr. Ralph and Dorothy Looney Professor BioSciences at Rice Rice University, MS140 6100 Main Street Houston, Texas 77005-1892 Office: +1 713.348.6951 http://www.bioc.rice.edu/

Dear Bishal, you may have very few reflections in each bin so that Rfree per bin varies a lot, i.e. you may simply be observing the effect of noise. I would not worry - why do you look at Rfree per bin at all - what information do you expect from this? It is unlikely that you overfit your data in one resolution shell but not another one. Regards, Tim On 11/20/2014 03:52 PM, Singh, Bishal wrote:

Hello everybody, While depositing a structure in PDB, I observed that Rwork was more than Rfree in the highest resolution shell and in a few more shells as well. I shall be delighted if somebody can suggest me the reasons and also what should I do now.

With regards, Bishal PhD student, DKFZ, University of Heidelberg, Germany _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb

-- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A