[cctbxbb] crystal packing/unit cell question

Jessica Grant jgrant at smith.edu
Thu Nov 3 03:58:34 PDT 2011

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.

I would like, in the end, to be able to build files with a physically 
realistic representation of different sized crystals, so I can go on 
to study the interactions of molecules within those crystals.

Is there a way to do this in cctbx?



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