Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 6weo.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "897fc40914eaf88005996edc80e0b7a2",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 134.487,
    "b": 145.219,
    "c": 152.038,
    "alpha": 71.062,
    "beta": 81.836,
    "gamma": 62.475
  },
  "wavelengths": [1.03317],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.09,2.60],
    "number_observations_unique": 289478,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.095
      },
      {
        "type": "R(meas)",
        "value": 0.116
      },
      {
        "type": "R(pim)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 6.5
      },
      {
        "type": "Completeness",
        "value": 97.5
      },
      {
        "type": "Redundancy",
        "value": 2.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.67,2.60],
      "number_observations_unique": 14313,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.331
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell
Low resolution limit [Å]	48.090	2.670
High resolution limit [Å]	2.600	2.600
R(merge)	0.0950	-
R(meas)	0.1160	-
R(pim)	0.0660	-
CC(1/2)	0.994	0.331
Completeness [%]	97.5	-
Multiplicity	2.9	-

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			CC(1/2)
2.670	-	2.600	0.331