Data quality metrics extracted from 5wkk.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": "5f9d5d6df9d5544170640e57a4a4b0d9",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 101.584,
    "b": 57.999,
    "c": 49.731,
    "alpha": 90.0,
    "beta": 112.2,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.030,1.550],
    "number_observations": 130081,
    "number_observations_unique": 37535,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 9.400
      },
      {
        "type": "Completeness",
        "value": 96.700
      },
      {
        "type": "Redundancy",
        "value": 3.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.580,1.550],
      "number_observations": 6366,
      "number_observations_unique": 1870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.868
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.569
        }
      ]
    },
    {
      "resolution_limits": [47.030,8.490],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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