Data quality metrics extracted from 7pur.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": "5ea04aa31327d400d5ec8771a91e84f2",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 40.263,
    "b": 158.334,
    "c": 68.552,
    "alpha": 90.000,
    "beta": 100.214,
    "gamma": 90.000
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [79.18,3.88],
    "number_observations_unique": 7714,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.325
      },
      {
        "type": "I/SigI",
        "value": 4.79
      },
      {
        "type": "Completeness",
        "value": 97.8
      },
      {
        "type": "Redundancy",
        "value": 3.13
      },
      {
        "type": "CC(1/2)",
        "value": 0.978
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.11,3.88],
      "number_observations_unique": 1182,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.90
        },
        {
          "type": "I/SigI",
          "value": 0.87
        },
        {
          "type": "Completeness",
          "value": 93.0
        },
        {
          "type": "Redundancy",
          "value": 3.13
        },
        {
          "type": "CC(1/2)",
          "value": 0.375
        }
      ]
    }
  ]

}
  

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


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