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Re: [ccp4bb] Posting again: Is the H-bond length in CYS.cif library correct?
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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999
Previous message:
Subject: AW: Posting again: Is the H-bond length in CYS.cif library correct?
From: Herman {- dot -} Schreuder {- at -} SANOFI-AVENTIS {- dot -} COM Herman {- dot -} Schreuder {- at -} SANOFI-AVENTIS {- dot -} COM
Date: 2007-08-20		Next message:
Subject: Re: The importance of USING our validation tools
From: "Miller, Mitchell D {- dot -} " mmiller {- at -} SLAC {- dot -} STANFORD {- dot -} EDU
Date: 2007-08-20


Subject: Re: Posting again: Is the H-bond length in CYS.cif library correct?
From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2007-08-20

For what it is worth, SHELXL sets the S-H distance to 1.20A. As with other
bonds to hydrogen, this allows for apparent shortening to fit the electron
distribution and also librational effects. An S-H distance determined by
neutron diffraction would be longer.

George

Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-2582


On Mon, 20 Aug 2007, Juergen J. Mueller wrote:

> Dear all,
> using refmac5 to provide H-atoms for a known protein structure the
> distance between CYS-CG and HG is defined to 1.34 Ang. in CYS.cif.
>
> This distance has been critisiced by a non-CCP4 program
> by
> * Poor covalent bond length of 1.33954 for hydrogen atom HG.
>
> In an other library-file CSH.cif the same distance is defined to 1.1 Ang.
> WHATIF uses 1.0 Ang. What is the most correct one?
> Could the CCP4-people comment on this?
>
> (Of course I know hydrogens will not be refined but they are neccessary for
> some
> modeling programs).
>
> Thank you,
> Juergen
>
>

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999
Previous message:
Subject: AW: Posting again: Is the H-bond length in CYS.cif library correct?
From: Herman {- dot -} Schreuder {- at -} SANOFI-AVENTIS {- dot -} COM Herman {- dot -} Schreuder {- at -} SANOFI-AVENTIS {- dot -} COM
Date: 2007-08-20		Next message:
Subject: Re: The importance of USING our validation tools
From: "Miller, Mitchell D {- dot -} " mmiller {- at -} SLAC {- dot -} STANFORD {- dot -} EDU
Date: 2007-08-20
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