Data quality metrics extracted from 1kk8.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": "f6a759ce6d37be1bfd8f74baef4e47b6",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 51.604,
    "b": 58.527,
    "c": 133.295,
    "alpha": 81.08,
    "beta": 84.94,
    "gamma": 67.24
  },
  "wavelengths": [0.92980],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.0,2.3],
    "number_observations_unique": 49703,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0970000
      },
      {
        "type": "I/SigI",
        "value": 12.0
      },
      {
        "type": "Completeness",
        "value": 79.8
      },
      {
        "type": "Redundancy",
        "value": 4.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.38,2.3],
      "number_observations_unique": 4527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2470000
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 72.7
        },
        {
          "type": "Redundancy",
          "value": 2.4
        }
      ]
    }
  ]

}
  

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


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