[ccp4bb] coot and stereochemistry

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

Previous message:
Subject: Re: ccp4 pdb format
From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2007-03-20

Next message:
Subject: Re: ccp4 pdb format
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2007-03-20

Subject: coot and stereochemistry
From: Laurent Maveyraud laurent {- dot -} maveyraud {- at -} IPBS {- dot -} FR
Date: 2007-03-20

Dear list,

another question related to stereochemistry, but concerning coot.
When using the RSR zone button, which should "improve geometry and fit to
map", it seems that the geometry is not always improved : some chiral
centers can be inverted. The surprising thing is that using the "regularize
zone" afterwards does not correct this, even if the chirality of the center
is not set to both, but to positive in the cif dictionnary (ie should define
only one possible chirality).
Has anybody else notices this behavior ? Is there a way to adjust the weight
between geometru and map terms in the RSR option ?

thanks for any ideas or advices

laurent
-------------------------------------------------------------------
Laurent Maveyraud laurent.maveyraud AT ipbs DOT fr
Université Paul Sabatier Toulouse III
I.P.B.S. UMR 5089 Groupe de Biophysique Structurale
Département Mécanismes Moléculaires des Infections Mycobactériennes
205 route de Narbonne 31077 TOULOUSE Cedex FRANCE
Tél: +33 (0)561 175 435 Fax : +33 (0)561 175 994
-------------------------------------------------------------------

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CCP4bb navigation

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

Previous message:
Subject: Re: ccp4 pdb format
From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2007-03-20

Next message:
Subject: Re: ccp4 pdb format
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2007-03-20