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Dear list members,
I have solved a small proteins structure in seven different crystal forms.
These forms show very different symmetry, contain between 1 and 4 mols/AU and
cover a wide pH range. I would like to know, whether there are significant
structural changes. Currently, I have superimposed all molecules from all
different crystal forms onto one reference molecule by hand. Is there a piece
of software that does this analysis in a bit more clever way (e.g. taking into
account resolution, refinement statistics, crystal packing)? I heared about
ESCET from Thomas Schneider, but so far I could not try it out. In the end, I
would like to present a figure that shows rigid structural parts in blue and
flexible parts in red (e.g. via some value in the B-factor column).
any suggestions or comments ?
thank you!
Michael Hothorn
Structural & Computational Biology Programme
European Molecular Biology Laboratory (EMBL)
Meyerhofstrasse 1
69117 Heidelberg
Tel: 0049(0)6221 387 268 (office)
Tel: 0049(0)6221 387 609 (lab)
http://www.hothorn.de
