Data quality metrics extracted from 4pnk.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": "c16bd4d8af7cd1221bbe1b840e8d2bfc",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 61.435,
    "b": 241.398,
    "c": 212.526,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97870],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [25,2.56],
    "number_observations_unique": 51212,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.201
      },
      {
        "type": "I/SigI",
        "value": 18.7
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 26.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.63,2.56],
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 25.6
        }
      ]
    }
  ]

}
  

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


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