Data quality metrics extracted from 4kw6.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": "248761cfc97bcb7a1aa6a73bbf8af348",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 141.554,
    "b": 141.657,
    "c": 68.855,
    "alpha": 90.0,
    "beta": 98.5,
    "gamma": 90.0
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.84,3.0],
    "number_observations_unique": 18994,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.079
      },
      {
        "type": "Completeness",
        "value": 74.28
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.12,3.00],
      "number_observations_unique": 484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.323
        },
        {
          "type": "I/SigI",
          "value": 1.84
        },
        {
          "type": "Completeness",
          "value": 16.2
        },
        {
          "type": "Redundancy",
          "value": 1.4
        }
      ]
    },
    {
      "resolution_limits": [3.44,3.27],
      "number_observations_unique": 1582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "I/SigI",
          "value": 3.36
        },
        {
          "type": "Completeness",
          "value": 52.8
        },
        {
          "type": "Redundancy",
          "value": 2.0
        }
      ]
    }
  ]

}
  

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


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