[ccp4bb] How do CNS deal with the His NE2 atoms coordinated with Zn2+?

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From: Palm palm {- at -} UNI-GREIFSWALD {- dot -} DE
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Subject: Re: How do CNS deal with the His NE2 atoms coordinated with Zn2+?
From: David Briggs bassophile {- at -} GMAIL {- dot -} COM
Date: 2007-04-26

Subject: How do CNS deal with the His NE2 atoms coordinated with Zn2+?
From: Deqiang Yao dqyao {- at -} CRYST {- dot -} IPHY {- dot -} AC {- dot -} CN
Date: 2007-04-26

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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CCP4bb <-- 2007 <-- April 2007 <-- 26 April 2007

Previous message:
Subject: scripts for denzo with Saturn92
From: Palm palm {- at -} UNI-GREIFSWALD {- dot -} DE
Date: 2007-04-26

Next message:
Subject: Re: How do CNS deal with the His NE2 atoms coordinated with Zn2+?
From: David Briggs bassophile {- at -} GMAIL {- dot -} COM
Date: 2007-04-26