Re: [ccp4bb] bond length constraints in refmac

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

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Subject: bond length constraints in refmac
From: Craig McElroy mcelroy {- dot -} 31 {- at -} OSU {- dot -} EDU
Date: 2007-06-14

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Date: 2007-06-14

Subject: Re: bond length constraints in refmac
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-06-14

Craig McElroy wrote:
> Hi all,
> I'm refining a structure in refmac and for some reason it does not
> seem to constrain bond lengths so when I look at the structure after
> refinement many of the bonds are broken (i.e. too long). I know that
> you can add distance restraints in the geometric restraint section,
> but it seems to me like bond lengths should be a constraint not a
> restraint. Is there a way to constrain the bond lengths?
> Thanks
> Craig
>
bonds do need restraints - there is quite valid deviation in them
depending on their environment..

But maybe you should tighten all the restraints - reduce the number in
MATRIX WEIGHT to impose tighter geometry..
Eleanor

CCP4bb navigation

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

Previous message:
Subject: bond length constraints in refmac
From: Craig McElroy mcelroy {- dot -} 31 {- at -} OSU {- dot -} EDU
Date: 2007-06-14

Next message:
Subject: Re: ccp4i unable to read mtz files
From: Jhon Thomas jhon1 {- dot -} thomas {- at -} GMAIL {- dot -} COM
Date: 2007-06-14