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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
LSQMAN contains a number of options for things like this. the MPlot command
was already mentioned (i particularly like the "CD" version of these - it
conveys a lot of information in one plot and allows you to 'cluster by eye';
e.g.
http://xray.bmc.uu.se/cgi-bin/gerard/image_page.pl?image=usf/pics/cdplot_1ldn.gif),
but you can also look at the plots of the circular variance (main-chain and
side-chain torsion angle fluctuations; e.g.
http://xray.bmc.uu.se/cgi-bin/gerard/image_page.pl?image=usf/pics/vmain_1ldn.gif),
and, if you're brave, at a multiple-model ramachandran plot (e.g.
http://xray.bmc.uu.se/cgi-bin/gerard/image_page.pl?image=usf/pics/mrama_1ldn.gif)
more example plots can be found here: http://xray.bmc.uu.se/usf/dejavu.html
the relevant part of the lsqman manual lives here:
http://xray.bmc.uu.se/usf/lsqman_man.html#H19
--dvd
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Gerard J. Kleywegt
[Research Fellow of the Royal Swedish Academy of Sciences]
Dept. of Cell & Molecular Biology University of Uppsala
Biomedical Centre Box 596
SE-751 24 Uppsala SWEDEN
http://xray.bmc.uu.se/gerard/ mailto:[EMAIL PROTECTED]
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