Data quality metrics extracted from 5wkj.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": "e8b222b43544725d624adad54dd1dd39",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 101.807,
    "b": 58.292,
    "c": 49.785,
    "alpha": 90.00,
    "beta": 112.25,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.570,2.050],
    "number_observations": 56558,
    "number_observations_unique": 16912,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 9.300
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 3.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.110,2.050],
      "number_observations": 4472,
      "number_observations_unique": 1321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.759
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.673
        }
      ]
    },
    {
      "resolution_limits": [49.570,8.940],
      "number_observations": 677,
      "number_observations_unique": 216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 32.000
        },
        {
          "type": "Completeness",
          "value": 93.700
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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