[phenixbb] centered triclinic lattice
Phil Evans
pre at mrc-lmb.cam.ac.uk
Wed Dec 14 07:59:41 PST 2022
CCP4 doesn’t like space group A1 either :-(
> On 14 Dec 2022, at 15:31, Cathy Lawson <cathy.lawson at rcsb.org> wrote:
>
> 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
>
> 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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