Data quality metrics extracted from 3kcq.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": "c4a6ff317ff48363795a04801dc5bc99",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 62.450,
    "b": 125.247,
    "c": 138.537,
    "alpha": 90.00,
    "beta": 95.44,
    "gamma": 90.00
  },
  "wavelengths": [0.97953],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.200],
    "number_observations_unique": 45778,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08100
      },
      {
        "type": "I/SigI",
        "value": 9.7000
      },
      {
        "type": "Completeness",
        "value": 85.4
      },
      {
        "type": "Redundancy",
        "value": 3.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.24,2.20],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.44900
        },
        {
          "type": "Completeness",
          "value": 81.9
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    }
  ]

}
  

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


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