X-dVal: X-ray Data Validation

phenix.xtriage / Matthew's Coefficient / Twinning Detection / CRYST Record analysis

This server uses software developed by the Phenix project, specifically the phenix.xtriage program, and software developed in our lab.

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Job 53 (Mar 25th, 2013 [02:09 PM])   → twinning detected

Your X-dVal Results

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Section
Summary
Completeness Plot
CRYST1 Record Search
Twin Detection Plot
Anisotropicity analyses
Twinning Analyses
Patterson analyses
Systematic absences
Wilson ratio and moments
L test for acentric data
Twinning and intensity statistics summary
Systematic absences
-------------------

The following table gives information about systematic absences.

For each operator, the reflections are split in three classes:

Absent    : Reflections that are absent for this operator.
Non Absent: Reflection of the same type (i.e. (0,0,l)) as above, but they should be present.
Complement: All other reflections.

For each class, the  is reported, as well as the number of
'violations'. A 'violation' is designated as a reflection for which a
I/sigI criterion is not met. The criteria are

Absent violation     : I/sigI > 3.0
Non Absent violation : I/sigI < 3.0
Complement violation : I/sigI < 3.0

Operators with low associated violations for *both* absent and non absent
reflections, are likely to be true screw axis or glide planes. Both the
number of violations and their percentages are given.  The number of
violations within the 'complement' class, can be used as a comparison for
the number of violations in the non-absent class.


--------------------------------------------------------------------------------------------------------------------------------------------
| Operator | absent under operator  |          | not absent under operator  |              | all other reflections   |          |          |
|          |   (violations) | n absent |   (violations)     | n not absent |   (violations)  | n compl  |  Score   |
--------------------------------------------------------------------------------------------------------------------------------------------
| 2_0 (c)  |     0.00  (0,  0.0%)   |        0 |     0.00  (0,  0.0%)       |        0     |    39.77  (1229,  9.1%) |    13560 | 0.00e+00 |
| 2_1 (c)  |     0.00  (0,  0.0%)   |        0 |     0.00  (0,  0.0%)       |        0     |    39.77  (1229,  9.1%) |    13560 | 0.00e+00 |
| 4_0 (c)  |     0.00  (0,  0.0%)   |        0 |     0.00  (0,  0.0%)       |        0     |    39.77  (1229,  9.1%) |    13560 | 0.00e+00 |
| 4_1 (c)  |     0.00  (0,  0.0%)   |        0 |     0.00  (0,  0.0%)       |        0     |    39.77  (1229,  9.1%) |    13560 | 0.00e+00 |
| 4_2 (c)  |     0.00  (0,  0.0%)   |        0 |     0.00  (0,  0.0%)       |        0     |    39.77  (1229,  9.1%) |    13560 | 0.00e+00 |
| 4_3 (c)  |     0.00  (0,  0.0%)   |        0 |     0.00  (0,  0.0%)       |        0     |    39.77  (1229,  9.1%) |    13560 | 0.00e+00 |
| 2_0 (b)  |     0.00  (0,  0.0%)   |        0 |    14.13  (12, 46.2%)      |       26     |    39.82  (1217,  9.0%) |    13534 | 1.24e-01 |
| 2_1 (b)  |     3.30  (2, 15.4%)   |       13 |    24.96  (1,  7.7%)       |       13     |    39.82  (1217,  9.0%) |    13534 | 8.25e-01 |
--------------------------------------------------------------------------------------------------------------------------------------------


Analyses of the absences table indicates a number of likely space group
candidates, which are listed below. For each space group, the number of
absent violations are listed under the '+++' column. The number of present
violations (weak reflections) are listed under '---'. The last column is a
likelihood based score for the particular space group.  Note that
enantiomorphic spacegroups will have equal scores. Also, if absences were
removed while processing the data, they will be regarded as missing
information, rather then as enforcing that absence in the space group choices.


------------------------------------------------------------------------------------
| space group | n absent | _absent | _absent | +++ | ---  | score       |
------------------------------------------------------------------------------------
| P 2 3       | 0        |     0.00   |     0.00        |  0  |  12  |  0.000e+00  |
| P 21 3      | 13       |     0.05   |     3.30        |  2  |  1   |  7.009e-01  |
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