[phenixbb] Same enzyme, different space groups ?
Patrick Loll
pat.loll at drexel.edu
Mon Mar 28 15:33:34 PDT 2011
For spacegroup 96, the Int'l tables show the following reflection conditions:
0 0 l: l = 4n
h 0 0: h = 2n
So your assertion of zero systematic absences is incorrect.
When in doubt process in the lowest symmetry point group (which I guess would be 422 here), and look individually at I and sig(I) for the relevant reflxns
On 28 Mar 2011, at 6:23 PM, Yuri wrote:
> Hello everyone,
> I was comparing 2 data sets I have and when I run Xtriage I noticed the following:
> a) for one crystal (data processed in P 4 2 2)
>
> | space group | n absent | <Z>_absent | <Z/sigZ>_absent | +++ | --- | score |
> ------------------------------------------------------------------------------------
> | P 41 21 2 | 24 | 0.03 | 1.30 | 0 | 2 | 0.000e+00 |
> | P 43 21 2 | 24 | 0.03 | 1.30 | 0 | 2 | 0.000e+00 |
> | P 42 21 2 | 22 | 0.03 | 1.27 | 0 | 4 | 7.187e-02 |
> | P 4 21 2 | 18 | 0.01 | 1.21 | 0 | 8 | 3.035e-01 |
> | P 41 2 2 | 6 | 0.11 | 1.59 | 0 | 20 | 9.065e-01 |
> | P 43 2 2 | 6 | 0.11 | 1.59 | 0 | 20 | 9.065e-01 |
> | P 42 2 2 | 4 | 0.13 | 1.57 | 0 | 22 | 9.784e-01 |
> | P 4 2 2 | 0 | 0.00 | 0.00 | 0 | 26 | 1.210e+00 |
> ------------------------------------------------------------------------------------
>
> b) the other crystal, of the same enzyme (data scaled in P 43 21 2) x triage tells me this crystal is in P 43 21 2.
>
> | space group | n absent | <Z>_absent | <Z/sigZ>_absent | +++ | --- | score |
> -----------------------------------------------------------------------------------
> | P 4 2 2 | 0 | 0.00 | 0.00 | 0 | 2 | 0.000e+00 |
> | P 4 21 2 | 0 | 0.00 | 0.00 | 0 | 2 | 0.000e+00 |
> | P 41 2 2 | 0 | 0.00 | 0.00 | 0 | 2 | 0.000e+00 |
> | P 41 21 2 | 0 | 0.00 | 0.00 | 0 | 2 | 0.000e+00 |
> | P 42 2 2 | 0 | 0.00 | 0.00 | 0 | 2 | 0.000e+00 |
> | P 42 21 2 | 0 | 0.00 | 0.00 | 0 | 2 | 0.000e+00 |
> | P 43 2 2 | 0 | 0.00 | 0.00 | 0 | 2 | 0.000e+00 |
> | P 43 21 2 | 0 | 0.00 | 0.00 | 0 | 2 | 0.000e+00 |
> -----------------------------------------------------------------------------------
>
> My understanding is that P 43 21 2 should have 0 systematic absences (if I am wrong, please point it out)
>
> My questions are:
> what is really my space group? Or should I say space groups, if indeed I have two different space groups.
> How do I nterpret the scores?
> Could it all be a function of the space group they were processed in?
>
>
>
> --
> Yuri Pompeu
>
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