[ccp4bb] Zero occupancy and bad geometry

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

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Subject: Re: qualification to serve as the co-author for the protein 3D structure stored in RCSB
From: "Bosch, Juergen" jubosch {- at -} JHSPH {- dot -} EDU
Date: 2012-03-07

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From: Piotrek Sliz sliz {- at -} HKL {- dot -} HMS {- dot -} HARVARD {- dot -} EDU
Date: 2012-03-07

Subject: Zero occupancy and bad geometry
From: Joel Tyndall joel {- dot -} tyndall {- at -} OTAGO {- dot -} AC {- dot -} NZ
Date: 2012-03-07

Hi folks,

I have a case where I have changed the occupancy of a lysine residue to 0.00 and after refinement the geometry is wrong, i.e. one of the bonds is extended (no connectivity in Coot and length is 1.76A). I have seen this before with other residues and a previous data set. The break in this case occurs between CG (1.00 occ) and CD (0.00 occ).

Any thoughts on why this is occurring?

Cheers

Joel

_________________________________
Joel Tyndall, PhD

Senior Lecturer in Medicinal Chemistry
National School of Pharmacy
University of Otago
PO Box 56 Dunedin 9054
New Zealand
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CCP4bb navigation

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

Previous message:
Subject: Re: qualification to serve as the co-author for the protein 3D structure stored in RCSB
From: "Bosch, Juergen" jubosch {- at -} JHSPH {- dot -} EDU
Date: 2012-03-07

Next message:
Subject: Postdoctoral position, microRNA biogenesis, Harvard Medical School
From: Piotrek Sliz sliz {- at -} HKL {- dot -} HMS {- dot -} HARVARD {- dot -} EDU
Date: 2012-03-07