Data quality metrics extracted from 3k3w.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": "4d830798e233e7a3b6d61f7172439e48",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 72.929,
    "b": 86.016,
    "c": 260.181,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.51400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.823,3.306],
    "number_observations_unique": 12602,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.137
      },
      {
        "type": "I/SigI",
        "value": 9.23
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 5.73
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.39,3.31],
      "number_observations_unique": 806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.331
        },
        {
          "type": "I/SigI",
          "value": 4.81
        },
        {
          "type": "Completeness",
          "value": 96.8
        },
        {
          "type": "Redundancy",
          "value": 5.07
        }
      ]
    }
  ]

}
  

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


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