Data quality metrics extracted from 8kbb.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": "7901da57a38b7a1134e23a11da8acc45",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 138.848,
    "b": 144.516,
    "c": 150.073,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.28,2.56],
    "number_observations": 1255851,
    "number_observations_unique": 97659,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.241
      },
      {
        "type": "R(meas)",
        "value": 0.251
      },
      {
        "type": "R(pim)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 10.1
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 12.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.63,2.56],
      "number_observations": 91653,
      "number_observations_unique": 7159,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.489
        },
        {
          "type": "R(pim)",
          "value": 0.719
        },
        {
          "type": "I/SigI",
          "value": 1.1
        },
        {
          "type": "Redundancy",
          "value": 12.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.620
        }
      ]
    }
  ]

}
  

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


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