Data quality metrics extracted from 8pur.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": "8fc04e5529f71eb55d01671fcecc9361",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 108.29,
    "b": 63.06,
    "c": 54.75,
    "alpha": 90.00,
    "beta": 111.01,
    "gamma": 90.00
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [53.504,1.85],
    "number_observations_unique": 29515,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 12.48
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 205
      },
      {
        "type": "CC(1/2)",
        "value": 0.9914
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.916,1.85],
      "number_observations_unique": 1461,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.9049
        }
      ]
    }
  ]

}
  

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


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