Data quality metrics extracted from 1kak.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": "abc62db180f26ec789dceaeed75322d3",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 87.516,
    "b": 87.516,
    "c": 106.287,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.94800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.5],
    "number_observations_unique": 61055,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0540000
      },
      {
        "type": "I/SigI",
        "value": 14.8
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 1.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.56,2.5],
      "number_observations_unique": 16762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0540000
        },
        {
          "type": "I/SigI",
          "value": 8.1
        },
        {
          "type": "Completeness",
          "value": 96.5
        },
        {
          "type": "Redundancy",
          "value": 23.0
        }
      ]
    }
  ]

}
  

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


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