How do you get Chimera to recognize centrosymmetric space groups.
If I include the space group on the CRYST1 card of the PDB file all is well for non-centrosymmetric groups but when a center of symmetry enters the picture all bets are off.
I'm using Tool->Higher-Order Structure->Unit cell
For example adding the space group in column 56 of the PDB
P1 as P 1 - all's good
P-1 as P -1 - complete nonsense although it recognizes there are two symmetry elements
P2 as P 1 2 1 - all's good
P21 as P 1 21 1 - all's good
P212121 as P 21 21 21 - no problem
But;
P21/c as P 1 21/c 1 - no recognized symmetry elements and no unit cell expansion.
Cheers,
Mike
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Dr. Michael W. Day
Director - X-ray Crystallography Lab & Molecular Observatory
California Institute of Technology
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