Data quality metrics extracted from 6thz.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": "282e3c9ac39e24b67be090e90e87f6fd",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 85.93,
    "b": 108.57,
    "c": 142.19,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97628],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [67.760,2.140],
    "number_observations": 178649,
    "number_observations_unique": 37360,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.157
      },
      {
        "type": "R(meas)",
        "value": 0.171
      },
      {
        "type": "R(pim)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 17.400
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 7.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.390,2.140],
      "number_observations": 26248,
      "number_observations_unique": 3872,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.348
        },
        {
          "type": "R(meas)",
          "value": 2.541
        },
        {
          "type": "R(pim)",
          "value": 0.965
        },
        {
          "type": "I/SigI",
          "value": 3.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.431
        }
      ]
    }
  ]

}
  

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


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