Hi there.
1) ensure you have the right name/atom descriptor for zinc in CNS in
your zincs.pdb for the generate script
Residue name > ZN2
Atom name > ZN+2
Type > ZN+2
(you can check these by searching though the ion.top file)
2) Use refmac. I find it is easier to decode what is going wrong with refmac.
CNS logs can be a little impenetrable. Refmac has done a fine job of
the Zinc binding proteins I've played with.
Hope this helps,
Dave
On 26/04/07, Deqiang Yao <[EMAIL PROTECTED]> wrote:
Help someone ask a question.
* How do CNS deal with the His NE2 atoms coordinated with Zn2+?
Dear all:
we have a crystal structure with a Zn2+ tetrahedron coordinated by
three His NE2 atoms and one water.
Is the proper coordinating distance between three His NE2 atoms and Zn2+ ion
is in the range from 1.95-2.1A?
But we have not get this result by CNS refinement with parameter_infile
'protein_rep.param and ion.param'.
We think that the His NE2 atoms are non-protonated when coordinated with
Zn2+, differ from the free His residues.
But we don't know how CNS deal with the His NE2 atoms coordinated with Zn2+.
How can we get the right coordinating distance?
Any help is welcome!
Best regards,
Deqiang Yao
--
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David Briggs, PhD.
Father & Crystallographer
www.dbriggs.talktalk.net
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