Hi Petr,
Have you tried looking at the clashscore, and other statistics
provided by MolProbity? I think this is exactly what you're looking
for. It's a pretty good resource for ironing out errors during final
refinement stages: http://molprobity.biochem.duke.edu/
Regards,
Rob
On 27 Aug 2010, at 10:55, Petr Kolenko wrote:
Dear crystallographers,
I have a structure at 3.3A resolution, 16 identical chains in AU,
merohedral twinning present. I started to refine using NCS
restraints with chain A as a reference chain. Current Rwork/Rfree is
21/25. There is almost nothing to refine manually in whole structure
now. But, refinement without NCS restraints results in Rwork/Rfree
of about 17/28. What should I do? Or is it possible to deposit the
structure refined using NCS restraints in final refinement?
I also have 1% or Ramachandran outliers that I am not able to fix
because of poor electron density. There are 15 structures in range
of 3.3-3.31A resolution in the PDB, I went through ten of them and
all of them have more percents of Ramachandran outliers. I know my
outliers are definitely not induced by any additional factor and
they should not be there. Is this percentage of outliers somehow
acceptable value for low-resolution structure, or should I spent a
long time to fix them all?
Many thanks.
Petr
Petr Kolenko
[email protected]
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Institute of Biochemistry/Biotechnology
Martin-Luther-Universität Halle-Wittenberg
Kurt-Mothes-Str. 3
06120 Halle (Saale), Germany
