Data quality metrics extracted from 9iau.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": "378dd30b3d95b613fc704ca32f2f13ea",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 46.007,
    "b": 79.477,
    "c": 79.876,
    "alpha": 90.00,
    "beta": 105.62,
    "gamma": 90.00
  },
  "wavelengths": [0.96770],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.31,2.09],
    "number_observations": 229897,
    "number_observations_unique": 30888,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.142
      },
      {
        "type": "R(meas)",
        "value": 0.153
      },
      {
        "type": "R(pim)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 10.3
      },
      {
        "type": "Completeness",
        "value": 94.1
      },
      {
        "type": "Redundancy",
        "value": 7.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.15,2.09],
      "number_observations_unique": 1779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.063
        },
        {
          "type": "R(meas)",
          "value": 1.0
        },
        {
          "type": "R(pim)",
          "value": 0.420
        },
        {
          "type": "Redundancy",
          "value": 7.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.518
        }
      ]
    }
  ]

}
  

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


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