Dear Katja,
I find the Molprobity server very useful. It analyses key factors of
your structure like Ramachandran plot, rotamer outliers or clashes
and tells you where improvements are necessary. It also ranks your
model in respect to other structures in the pdb of similar resolution
which gives you some idea how much you still have to work on it. Of
course it will stay a bit of a subjective decision when to stop
refinement but this may help you make this decision.
Good luck,
Joerg
http://molprobity.biochem.duke.edu/
On 21 Oct 2009, at 14:20, Katja Schleider wrote:
Hi everybody,
I solved my first crystalstructure and now want to publish it. But
how do I know the structure is ready for publication and deposition
in the pdb. We can explain our theory with the structure but which
factors I have to regard to publish nothing wrong or bad. Can
anybody tell how many outliers are allowed as long as they are in a
well defined density? I found several validation tools in coot, but
I would like to be sure on what I have to emphasize.
Thank you very much in advance,
Katja
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