Data quality metrics extracted from 8upp.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": "f6c96158e9d05d416a070c8cf0d5608b",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 111.947,
    "b": 111.954,
    "c": 111.944,
    "alpha": 110.91,
    "beta": 107.73,
    "gamma": 109.76
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.35,1.78],
    "number_observations_unique": 372120,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 20.3
      },
      {
        "type": "Completeness",
        "value": 93.29
      },
      {
        "type": "Redundancy",
        "value": 12.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.765
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.85,1.78],
      "number_observations_unique": 31881,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.794
        }
      ]
    }
  ]

}
  

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


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