[cctbxbb] crystal packing/unit cell question

Jan Marten Simons marten at xtal.rwth-aachen.de
Thu Nov 3 04:22:50 PDT 2011

Am Donnerstag 03 November 2011 11:58:34 schrieb Jessica Grant:
> I am new to cctbx and crystallography in general.  I am trying to
> take a pdb file and produce a representation of the crystal, similar
> to the symmetry mates produced in pymol.  I have used cctbx to apply
> the symmetry operators, but this gives atomic coordinates that are
> quite spread out.  I think what I want to do is to fill the unit
> cell, or in some way extract crystal packing information.

Hi Jessica,

after loading the structure from the pdb file does this line do the trick for 

my_structure = my_structure.expand_to_p1(sites_mod_positive=True)

It should give you a completly filled unit cell with all symmetry operations 
applied and all atom coordinates in the interval [0,1[.

With regards,

 Dipl. Phys.
  Jan M. Simons
Institute of Crystallography
RWTH Aachen University

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