Data quality metrics extracted from 8j4q.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": "dcac5ea424ea6296d490e56e7e5eea4b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 76.585,
    "b": 178.935,
    "c": 107.279,
    "alpha": 90.0,
    "beta": 106.7,
    "gamma": 90.0
  },
  "wavelengths": [0.97000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.49,2.1],
    "number_observations_unique": 156082,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06432
      },
      {
        "type": "I/SigI",
        "value": 11.5
      },
      {
        "type": "Completeness",
        "value": 97.13
      },
      {
        "type": "Redundancy",
        "value": 1.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.175,2.1],
      "number_observations_unique": 15567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4847
        },
        {
          "type": "I/SigI",
          "value": 1.72
        },
        {
          "type": "CC(1/2)",
          "value": 0.643
        }
      ]
    }
  ]

}
  

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


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