Data quality metrics extracted from 8k68.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": "fe8776e1778721c78b0f17560ad2e5b7",
  "space_group_name": "I 1 2 1",
  "unit_cell": {
    "a": 51.526,
    "b": 81.617,
    "c": 90.215,
    "alpha": 90.000,
    "beta": 96.941,
    "gamma": 90.000
  },
  "wavelengths": [1.54100],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.16,1.5],
    "number_observations_unique": 59233,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06024
      },
      {
        "type": "R(meas)",
        "value": 0.06296
      },
      {
        "type": "R(pim)",
        "value": 0.0179
      },
      {
        "type": "I/SigI",
        "value": 24.16
      },
      {
        "type": "Completeness",
        "value": 99.57
      },
      {
        "type": "Redundancy",
        "value": 10.1
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.554,1.5],
      "number_observations_unique": 5920,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.044
        },
        {
          "type": "R(pim)",
          "value": 0.436
        },
        {
          "type": "I/SigI",
          "value": 1.68
        },
        {
          "type": "Completeness",
          "value": 99.41
        },
        {
          "type": "Redundancy",
          "value": 6.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.869
        }
      ]
    }
  ]

}
  

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


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