[phenixbb] Problem in reducing R-factor

Nathaniel Echols nechols at lbl.gov
Fri Oct 11 08:39:33 PDT 2013

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 at 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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