Data quality metrics extracted from 3kee.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": "a4aa5a6a2c4b2f83eca99273f21090a5",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 48.034,
    "b": 54.454,
    "c": 85.495,
    "alpha": 92.44,
    "beta": 93.16,
    "gamma": 116.04
  },
  "wavelengths": [0.97550],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.8,2.4],
    "number_observations_unique": 29045,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.151
      },
      {
        "type": "I/SigI",
        "value": 10.0
      },
      {
        "type": "Completeness",
        "value": 95.9
      },
      {
        "type": "Redundancy",
        "value": 4.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.53,2.40],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.683
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 95.9
        },
        {
          "type": "Redundancy",
          "value": 4.3
        }
      ]
    }
  ]

}
  

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


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