... I can only second this! A more flexible selection of refined atoms
and the consideration of neighbouring atoms during real-space refinement
is a long-term wish ...
Dirk.
-------- Original-Nachricht --------
Betreff: [ccp4bb] Coot real space refine and clusters
Datum: Tue, 8 Dec 2009 20:26:00 -0800
Von: kai...@caltech.edu
Antwort an: kai...@caltech.edu
An: ccp...@jiscmail.ac.uk
Hey together,
first cudos to Paul&Kevin for the incredible speed that coot gets more and
more useable as an allround building tool -thanks!
I've had a 'problem' several times now with coot and proteins containing
metal clusters. Is there a way to make the real space refinement aware of the
existence of atoms not included in the actual refinement? Like for example in
MAIN where you can define 'active' the atoms to be refined and 'passive' the
atoms to be included in the energy calculation? The problem is that everything
close to metalclusters gets rfined into the cluster density and tere is no way
including the ligand in the refinement as the selection requires consecutively
numbered AAs.
Thanks,
Jens
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Dirk Kostrewa
Gene Center, A 5.07
Ludwig-Maximilians-University
Feodor-Lynen-Str. 25
81377 Munich
Germany
Phone: +49-89-2180-76845
Fax: +49-89-2180-76999
E-mail: kostr...@genzentrum.lmu.de
WWW: www.genzentrum.lmu.de
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