Data quality metrics extracted from 14ur.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "d77a7190405d338941136df5e11ec9f1",
  "space_group_name": "P 65",
  "unit_cell": {
    "a": 88.445,
    "b": 88.445,
    "c": 178.652,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91976],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.222,2.086],
    "number_observations": 594196,
    "number_observations_unique": 45733,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.235
      },
      {
        "type": "R(meas)",
        "value": 0.244
      },
      {
        "type": "R(pim)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 9.3
      },
      {
        "type": "Completeness",
        "value": 97.5
      },
      {
        "type": "Redundancy",
        "value": 13.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.122,2.086],
      "number_observations": 28305,
      "number_observations_unique": 2337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.078
        },
        {
          "type": "R(meas)",
          "value": 2.171
        },
        {
          "type": "R(pim)",
          "value": 0.623
        },
        {
          "type": "Redundancy",
          "value": 12.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.396
        }
      ]
    }
  ]

}
  

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


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