Data quality metrics extracted from 3ckc.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": "59cfc1f4741a29eaa50948108bb5e6b5",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 62.196,
    "b": 68.056,
    "c": 83.050,
    "alpha": 111.09,
    "beta": 93.17,
    "gamma": 109.17
  },
  "wavelengths": [0.97167],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.47],
    "number_observations_unique": 190539,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 54.0
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 4.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.52,1.47],
      "number_observations_unique": 17881,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 19.7
        },
        {
          "type": "Completeness",
          "value": 90.0
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    }
  ]

}
  

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


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