[phenixbb] centered triclinic lattice

Cathy Lawson cathy.lawson at rcsb.org
Wed Dec 14 07:31:00 PST 2022

Looking for suggestions —  cctbx/phenix seems not to be able to handle a triclinic lattice with centering.

Specific Example: PDB entry 1LKS with cell parameters/space group “A 1”: CRYST1   31.970   65.080   27.250  94.57 111.56  82.98 A 1           2 

A 1 diagram: http://img.chem.ucl.ac.uk/sgp/large/001bz1.htm <http://img.chem.ucl.ac.uk/sgp/large/001bz1.htm>

Are there any other options for working with this data in phenix other than creating an explicit 2nd copy of the coordinates at x, 1/2+y,1/2+z and setting space group to primitive lattice P 1?

Thanks in advance.

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