Data quality metrics extracted from 4kli.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": "a37488c6d937e674efa89bf4d74d0469",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 50.940,
    "b": 80.506,
    "c": 55.498,
    "alpha": 90.00,
    "beta": 107.87,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.597],
    "number_observations_unique": 54357,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 18.9
      },
      {
        "type": "Completeness",
        "value": 96.5
      },
      {
        "type": "Redundancy",
        "value": 3.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.63,1.597],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "I/SigI",
          "value": 2.952
        },
        {
          "type": "Completeness",
          "value": 68.9
        },
        {
          "type": "Redundancy",
          "value": 2.5
        }
      ]
    }
  ]

}
  

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


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