Re: [ccp4bb] Hydrogen Bond Restraints

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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From: hari jayaram harijay {- at -} GMAIL {- dot -} COM
Date: 2010-04-14

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From: charles {- dot -} ballard {- at -} STFC {- dot -} AC {- dot -} UK charles {- dot -} ballard {- at -} STFC {- dot -} AC {- dot -} UK
Date: 2010-04-14

Subject: Re: Hydrogen Bond Restraints
From: Dirk Kostrewa kostrewa {- at -} GENZENTRUM {- dot -} LMU {- dot -} DE
Date: 2010-04-14

Dear Bradley,

a recent refinement of a protein complex at 4.3 A was stabilized by
using hydrogen bond restraints in secondary structures [1] (described in
the supplementary material). Subjectively, the additional restraints had
a small positive effect on the electron density interpretability of
parts that were missing in the model. Irrespective of that, the hydrogen
bonds stabilized the known/expected secondary structural elements during
refinement and had a positive effect on the Ramachandran plot (which is
not an independent quality control anymore, as with all restraints).

Good luck,

Dirk.

[1] Nature 462, 323-330 (2009)

Am 14.04.10 15:41, schrieb Bradley Hintze:
> I am looking for published examples where hydrogen bond restraints
> were helpful in refinement. Can anyone point me to some papers?
>
>

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: blt2.4z in ubuntu 10.04
From: hari jayaram harijay {- at -} GMAIL {- dot -} COM
Date: 2010-04-14