[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.


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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