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 | _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 | _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
