Data quality metrics extracted from 8khs.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": "b09238b5ea984f11e36bc9409bbc6ccf",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 66.176,
    "b": 78.403,
    "c": 86.324,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97850],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.21,2.10],
    "number_observations_unique": 13421,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "R(meas)",
        "value": 0.072
      },
      {
        "type": "R(pim)",
        "value": 0.021
      },
      {
        "type": "I/SigI",
        "value": 18.5
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 12.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.16,2.10],
      "number_observations_unique": 1069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.081
        },
        {
          "type": "R(meas)",
          "value": 1.147
        },
        {
          "type": "R(pim)",
          "value": 0.374
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.913
        }
      ]
    }
  ]

}
  

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


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