Data quality metrics extracted from 8ukq.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": "e44c8715d8aa892c16a70032eebee6de",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 161.540,
    "b": 223.485,
    "c": 191.472,
    "alpha": 90.00,
    "beta": 98.38,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.44,3.48],
    "number_observations": 594677,
    "number_observations_unique": 85915,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.552
      },
      {
        "type": "R(meas)",
        "value": 0.597
      },
      {
        "type": "R(pim)",
        "value": 0.226
      },
      {
        "type": "I/SigI",
        "value": 4.7
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 6.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.981
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.54,3.48],
      "number_observations": 30052,
      "number_observations_unique": 4596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.710
        },
        {
          "type": "R(meas)",
          "value": 4.036
        },
        {
          "type": "R(pim)",
          "value": 1.573
        },
        {
          "type": "I/SigI",
          "value": 0.6
        },
        {
          "type": "Redundancy",
          "value": 6.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.199
        }
      ]
    }
  ]

}
  

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


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