getting the crystal form
11 Aug
2011
11 Aug
'11
6:39 p.m.
I was wondering if there was a easy way to grab the crystal form for a given PDB code? -- Bradley J. Hintze Duke University Graduate Student Department of Biochemistry
11 Aug
11 Aug
6:47 p.m.
On Thu, Aug 11, 2011 at 11:39 AM, Bradley Hintze
I was wondering if there was a easy way to grab the crystal form for a given PDB code?
If "easy" includes Python scripting, yes! from iotbx import crystal_symmetry_from_any import sys symm = crystal_symmetry_from_any.extract_from(sys.argv[1]) if (symm is not None) : print str(symm.space_group_info()) print str(symm.unit_cell().parameters()) We might have a command somewhere that will print out this information too - but this will definitely be the fastest and least complicated method. -Nat
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Bradley Hintze
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Nathaniel Echols