[phenixbb] Geometry Restraints

Tim Fenn tim.fenn at gmail.com
Thu Apr 19 22:05:53 PDT 2012

On Thu, Apr 19, 2012 at 5:37 AM, Mario Sanches <mariosan at gmail.com> wrote:
> I am refining a low resolution structure (2.9A) using phenix.refine. As I
> continue the refinement  Rwork/Rfree are dropping but my  geometry
> statistics in general are very bad. My clashscore is getting worst and the
> RMS(angle) is really high. I have tried to play with the "wxc_scale"
>  parameter and also ran phenix selecting the "Optimize X-ray/ADP weight"
> option. All attempts end with a RMS(angle) of ~3.8 and a Clashscore of
> ~190.

I'm guessing Pavel has already sorted this out - but an expert
shouldn't be required to yield appropriate geometry/chemistry!  This
sort of problem has been discussed previously:


although that high of a clashscore could arise from something else?


More information about the phenixbb mailing list