Data quality metrics extracted from 5kj6.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": "b91211f7658c39b36dede89facf5fa6d",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 44.47,
    "b": 51.65,
    "c": 92.68,
    "alpha": 91.92,
    "beta": 103.01,
    "gamma": 110.17
  },
  "wavelengths": [0.82700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,1.14],
    "number_observations_unique": 234800,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 14.8
      },
      {
        "type": "Completeness",
        "value": 86.0
      },
      {
        "type": "Redundancy",
        "value": 3.43
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.18,1.14],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 51.1
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    }
  ]

}
  

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


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