Data quality metrics extracted from 6wk3.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": "5b917b2c71f749ec0f174650f58fd382",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 124.269,
    "b": 102.472,
    "c": 84.273,
    "alpha": 90.000,
    "beta": 98.529,
    "gamma": 90.000
  },
  "wavelengths": [1.74035],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.65,2.45],
    "number_observations_unique": 36944,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.113
      },
      {
        "type": "R(meas)",
        "value": 0.123
      },
      {
        "type": "R(pim)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 11.7
      },
      {
        "type": "Completeness",
        "value": 95.98
      },
      {
        "type": "Redundancy",
        "value": 6.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.538,2.45],
      "number_observations_unique": 3602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.353
        },
        {
          "type": "R(meas)",
          "value": 1.462
        },
        {
          "type": "R(pim)",
          "value": 0.790
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 94.17
        },
        {
          "type": "Redundancy",
          "value": 7.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.717
        }
      ]
    }
  ]

}
  

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


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