Data quality metrics extracted from 7pkj.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": "d2538410c4892e43e90e52db31283019",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 97.749,
    "b": 99.893,
    "c": 106.182,
    "alpha": 77.67,
    "beta": 75.19,
    "gamma": 67.12
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.148,1.989],
    "number_observations_unique": 153369,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.304
      },
      {
        "type": "R(meas)",
        "value": 0.373
      },
      {
        "type": "R(pim)",
        "value": 0.213
      },
      {
        "type": "I/SigI",
        "value": 3.195
      },
      {
        "type": "Completeness",
        "value": 87.49
      },
      {
        "type": "Redundancy",
        "value": 2.91
      },
      {
        "type": "CC(1/2)",
        "value": 0.8467
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.170,1.989],
      "number_observations_unique": 7668,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.002
        },
        {
          "type": "R(meas)",
          "value": 1.201
        },
        {
          "type": "R(pim)",
          "value": 0.655
        },
        {
          "type": "Completeness",
          "value": 70.72
        },
        {
          "type": "Redundancy",
          "value": 3.23
        },
        {
          "type": "CC(1/2)",
          "value": 0.3963
        }
      ]
    }
  ]

}
  

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


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