Data quality metrics extracted from 3kll.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": "39ccac2e91cb2acaa2c365ae55953ff0",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 58.165,
    "b": 65.850,
    "c": 82.317,
    "alpha": 73.44,
    "beta": 78.57,
    "gamma": 86.34
  },
  "wavelengths": [0.97600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.747,1.997],
    "number_observations_unique": 75992,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 2.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.10,2.00],
      "number_observations_unique": 10726,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 94.0
        },
        {
          "type": "Redundancy",
          "value": 2.4
        }
      ]
    }
  ]

}
  

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


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