Data quality metrics extracted from 5kkz.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": "717982871b4ea3c0b97b8361ab4b387a",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 120.773,
    "b": 128.277,
    "c": 128.283,
    "alpha": 63.92,
    "beta": 88.63,
    "gamma": 63.38
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.970],
    "number_observations_unique": 122242,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.10200
      },
      {
        "type": "I/SigI",
        "value": 6.2000
      },
      {
        "type": "Completeness",
        "value": 96.3
      },
      {
        "type": "Redundancy",
        "value": 2.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.03,2.97],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.55800
        },
        {
          "type": "Completeness",
          "value": 82.5
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    }
  ]

}
  

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


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