Data quality metrics extracted from 5kj1.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": "6a1e4fd8d39989d9cb133df5c1420a63",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 44.31,
    "b": 51.50,
    "c": 92.42,
    "alpha": 91.82,
    "beta": 103.05,
    "gamma": 110.12
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,1.2],
    "number_observations_unique": 220050,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 9.2
      },
      {
        "type": "Completeness",
        "value": 94.6
      },
      {
        "type": "Redundancy",
        "value": 3.95
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.24,1.20],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.486
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 91.9
        },
        {
          "type": "Redundancy",
          "value": 3.87
        }
      ]
    }
  ]

}
  

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


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