Data quality metrics extracted from 8k67.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": "98d85c12a7a9d21c336dc66bca6ad580",
  "space_group_name": "I 1 2 1",
  "unit_cell": {
    "a": 44.697,
    "b": 53.628,
    "c": 114.183,
    "alpha": 90.000,
    "beta": 101.126,
    "gamma": 90.000
  },
  "wavelengths": [1.54100],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.01,2.2],
    "number_observations_unique": 13558,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1404
      },
      {
        "type": "R(meas)",
        "value": 0.1661
      },
      {
        "type": "R(pim)",
        "value": 0.08743
      },
      {
        "type": "I/SigI",
        "value": 10.53
      },
      {
        "type": "Completeness",
        "value": 99.39
      },
      {
        "type": "Redundancy",
        "value": 3.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.968
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.279,2.2],
      "number_observations_unique": 1331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4566
        },
        {
          "type": "R(meas)",
          "value": 0.5359
        },
        {
          "type": "R(pim)",
          "value": 0.2766
        },
        {
          "type": "I/SigI",
          "value": 2.89
        },
        {
          "type": "Completeness",
          "value": 98.95
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.337
        }
      ]
    }
  ]

}
  

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


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