[phenixbb] fix Ramachandran outliers

[Wei Shi]

Hi Dr Echols,
Thank you for the suggestions. I ran the refinement again with default
settings + Rigid body+ Simulated annealing (Cartesian)  + Optimize
X-ray/stereochemistry
weight. And the statistics improved! See below:
R-work=0.2348, R-free=0.2855, Bonds=0.003, Angles=0.919.
Ramachandran outliers: 2.5%, Ramachandran favored: 88.1%.
Rotamer outliers: 10%, c-beta outliers: 0
clashscore: 9.06, overall score: 2.84

Now, I am wondering whether there is any suggestion about what to try and
check next to further refine the structure. Thank you so much!

Best,
Wei


On Sun, Jul 28, 2013 at 4:00 PM, Nathaniel Echols <nechols at lbl.gov> wrote:

> On Sun, Jul 28, 2013 at 12:44 PM, Wei Shi <wei.shi118 at gmail.com> wrote:
> > I have a refined structure with phenix. The resolution=3.2 Å. After
> > refinement, the R-work=0.2186, R-free=0.2864, Bonds=0.010, Angles=1.515.
> >
> > Ramachandran outliers: 4.8%, Ramachandran favored: 80.8%.
> >
> > Rotamer outliers: 14.5%, c-beta outliers: 2
> >
> > clashscore: 16.28, overall score: 3.32
> >
> > To fix the Ramanchandran outliers, in coot, by changing the phi-psi of
> the
> > outliers, I could manage to move most of them to the allowed positions.
> But,
> > after another refinement in phenix, those outliers come back.
> >
> > I am wondering whether any of you have any suggestions for me on how to
> fix
> > these outliers.
>
> Turn on X-ray/stereochemistry weight optimization (for non-GUI users,
> optimize_xyz_weight=True).  That usually fixes the problem.
>
> -Nat
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