Data quality metrics extracted from 8qjr.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": "921ba991e08faf1fd408a69f65aafff4",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 167.680,
    "b": 88.044,
    "c": 84.978,
    "alpha": 90.00,
    "beta": 105.89,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [80.64,3.17],
    "number_observations_unique": 20137,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.150
      },
      {
        "type": "I/SigI",
        "value": 6.3
      },
      {
        "type": "Completeness",
        "value": 98.9
      },
      {
        "type": "Redundancy",
        "value": 3.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.984
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.39,3.17],
      "number_observations_unique": 3675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.578
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.755
        }
      ]
    }
  ]

}
  

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


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