Coordinates with occ > 0 are refined and may shift - cds with occ=0 stay
where they were.. This may result in bad geometry of course. You can
"reglise" the whole residue in coot but that doesnt do nything except make
it look tidier.. Eleanor
On Mar 7 2012, Joel Tyndall wrote:
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
Skype: jtyndall
http://www.researcherid.com/rid/C-2803-2008
Pukeka Matua
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Te Whare Wananga o Otago
Pouaka Poutapeta 56 Otepoti 9054
Aotearoa
Ph / Waea +64 3 4797293
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--
Professor Eleanor Dodson
YSNL, Dept of Chemistry
University of York
Heslington YO10 5YW
tel: 00 44 1904 328259
Fax: 00 44 1904 328266
