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Dear Michael The MPlot option in lsqman is brilliant for analysing multiple structures producing not one but two useful plots. http://xray.bmc.uu.se/usf/lsqman_man.html#S82 To get the multi-rms values from the first plot into the B factor column you could play with Robert Campbell's pymol script data2bfactor.py from this page http://adelie.biochem.queensu.ca/~rlc/work/pymol/ Daniel On Wed, 2006-02-01 at 11:10 +0100, Michael Hothorn wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > 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 > -- Dr Daniel John Rigden Tel:(+44) 151 795 4467 School of Biological Sciences FAX:(+44) 151 795 4406 Room 101, Biosciences Building University of Liverpool Crown St., Liverpool L69 7ZB, U.K.
