newbie questions: generating emap and hkl file from structure

Jon Christopher jac8792 at tamu.edu
Tue Nov 24 13:12:41 EST 1998


Hello,

I'm a complete newbie to xplor, and I haven't been able to figure out
how
to get xplor to do what I want.  I'd like to be able to take a PDB file
and work "backwards" as it were to generate an emap and a reflections
file
which have the density and reflections which would be calculated based
on
the given structure.  I'm sure it's possible to generate an Fcalc map,
and
it ought to be possible to generate an hkl file with theoretical
intensities and phases.

I've found the map.imp tutorial, and this seems a likely starting
canidate, but I can't figure out how to get it to give me Fcalc instead
of
2Fo-Fc, (I've got an idea, but I'm not sure its right), and I can't
figure
out at all how to get xplor to calculate the expected reflections.

I'd appreciate any help anyone can provide here.

Thanks,
Jon Christopher

P.S. Please CC any replies to jac8792 at tamu.edu.

--
Dr. Jon A. Christopher           / jac8792 at tamu.edu | Project URLs:
Department of Biochem./Biophys. /  spock: http://quorum.tamu.edu/spock
Texas A&M University MS-2128   / lesstif: http://www.lesstif.org/
College Station, TX, 77843    / personal: http://quorum.tamu.edu/jon






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