[phenixbb] Twinned Refinement in P 1 21 1

Peter Zwart PHZwart at lbl.gov
Tue Sep 27 20:58:37 PDT 2011

```try

phenix.explore_metric_symmetry --unit_cell="44.767, 130.64, 88.33, 90,
104.6, 90" --space_group=P21

HTH

Peter

On 27 September 2011 20:34, Yuri <yuri.pompeu at ufl.edu> wrote:
> I dont see spcgrp number 20 on here?
> Should I be concerned?
>
>>>>
> Unit cell: (44.767, 130.64, 88.33, 90, 104.6, 90)
> Space group: P 1 (No. 1)
>
> Angular tolerance: 5.000 degrees
>
> Similar symmetries
> ==================
>
> Symmetry in minimum-lengths cell: C m m m (x+y,2*y,z) (No. 65)
>      Input minimum-lengths cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
>           Symmetry-adapted cell: (44.767, 88.36, 130.64, 90, 90, 104.674)
>            Conventional setting: C m m m (No. 65)
>                       Unit cell: (44.767, 170.956, 130.64, 90, 90, 90)
>                 Change of basis: x-1/2*z,1/2*z,-y
>                         Inverse: x+y,-z,2*y
>      Maximal angular difference: 0.079 degrees
>
> Symmetry in minimum-lengths cell: C 1 2/m 1 (x-y,2*x,z) (No. 12)
>      Input minimum-lengths cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
>           Symmetry-adapted cell: (44.767, 88.36, 130.64, 90, 90, 104.674)
>            Conventional setting: C 1 2/m 1 (No. 12)
>                       Unit cell: (170.956, 44.767, 130.64, 90, 90, 90)
>                 Change of basis: 1/2*z,-x+1/2*z,-y
>                         Inverse: x-y,-z,2*x
>      Maximal angular difference: 0.079 degrees
>
> Symmetry in minimum-lengths cell: C 1 2/m 1 (x+y,2*y,z) (No. 12)
>      Input minimum-lengths cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
>           Symmetry-adapted cell: (44.767, 88.36, 130.64, 90, 90, 104.674)
>            Conventional setting: C 1 2/m 1 (No. 12)
>                       Unit cell: (44.767, 170.956, 130.64, 90, 90, 90)
>                 Change of basis: x-1/2*z,1/2*z,-y
>                         Inverse: x+y,-z,2*y
>      Maximal angular difference: 0.079 degrees
>
> Symmetry in minimum-lengths cell: P 1 1 2/m (No. 10)
>      Input minimum-lengths cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
>           Symmetry-adapted cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
>            Conventional setting: P 1 2/m 1 (No. 10)
>                       Unit cell: (44.767, 130.64, 88.33, 90, 104.6, 90)
>                 Change of basis: x,y,z
>                         Inverse: x,y,z
>      Maximal angular difference: 0.000 degrees
>
> Symmetry in minimum-lengths cell: P -1 (No. 2)
>      Input minimum-lengths cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
>           Symmetry-adapted cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
>            Conventional setting: P -1 (No. 2)
>                       Unit cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
>                 Change of basis: x,z,-y
>                         Inverse: x,-z,y
>      Maximal angular difference: 0.000 degrees
>
> --
> Yuri Pompeu
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
>

--
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P.H. Zwart
Research Scientist
Berkeley Center for Structural Biology
Lawrence Berkeley National Laboratories
1 Cyclotron Road, Berkeley, CA-94703, USA
Cell: 510 289 9246
BCSB:      http://bcsb.als.lbl.gov
PHENIX:   http://www.phenix-online.org
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```