[phenixbb] centered triclinic lattice
Pavel Afonine
pafonine at lbl.gov
Wed Dec 14 08:25:34 PST 2022
Hi Cathy,
making the 2nd copy and working in P1 seems as fine option to me. And
no, cctbx doesn't know A1.
If this is for refinement you can use NCS constrains which will enforce
the strict symmetry on everything: coordinates, occupancies, B factors.
Pavel
On 12/14/22 07:31, Cathy Lawson 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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