What happens if you try refining protein atoms (but not waters) with individual anisotropic B-factors instead of TLS? It isn't guaranteed to work at 1.3Å, but it usually does (in my hands, anyway).

Also make sure you have explicit hydrogens added; this will have a significant effect at this resolution. And turn on the water update if you haven't already.

On Fri, Oct 11, 2013 at 6:19 AM, Singh, Bishal <b.singh@dkfz-heidelberg.de> wrote:

Hi all,
I am solving a crystal structure at 1.3Å. Completeness of the data-set and Figure of merit at this resolution are 99.5% and 0.62 respectively. Structure has two molecules per asymmetric unit. I used TLS parameters and NCS restraints. WXC_scale and WXU_scale are 0.50 and 1.0 respectively. Rwork and Rfree are 18.09 and 19.62 respectively. I tried with reducing WXC_scale and WXU scale to 0.25 and 0.30 respectively but it did not help. Please suggest me if I need to change some parameters. I shall be grateful for your help.

Thanking you,
Bishal Singh
Graduate student
University of Heidelberg, Germany
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