Data quality metrics extracted from 9ex3.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": "62eb09301c8baae39b91ce10fcc26d59",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 84.939,
    "b": 86.308,
    "c": 88.287,
    "alpha": 90.011,
    "beta": 61.634,
    "gamma": 66.328
  },
  "wavelengths": [0.99992],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [71.63,2.15],
    "number_observations_unique": 103043,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.142
      },
      {
        "type": "I/SigI",
        "value": 10.9
      },
      {
        "type": "Completeness",
        "value": 96.1
      },
      {
        "type": "Redundancy",
        "value": 3.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.985
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.18,2.15],
      "number_observations_unique": 3006,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.782
        },
        {
          "type": "CC(1/2)",
          "value": 0.707
        }
      ]
    }
  ]

}
  

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


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