Data quality metrics extracted from 7tud.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": "befeb5594b27e9de476f8e80ef08cbfc",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 49.165,
    "b": 79.757,
    "c": 107.207,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.88,1.45],
    "number_observations_unique": 74712,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0713
      },
      {
        "type": "R(meas)",
        "value": 0.0803
      },
      {
        "type": "R(pim)",
        "value": 0.0362
      },
      {
        "type": "I/SigI",
        "value": 11.60
      },
      {
        "type": "Completeness",
        "value": 98.96
      },
      {
        "type": "Redundancy",
        "value": 4.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.502,1.45],
      "number_observations_unique": 7199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.9425
        },
        {
          "type": "R(pim)",
          "value": 0.5093
        },
        {
          "type": "I/SigI",
          "value": 1.11
        },
        {
          "type": "Completeness",
          "value": 97.01
        },
        {
          "type": "Redundancy",
          "value": 4.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.553
        }
      ]
    }
  ]

}
  

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


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