Data quality metrics extracted from 8k2n.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": "83e7be5bbba8e18264ebf9e09c27d397",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 82.93,
    "b": 94.62,
    "c": 116.18,
    "alpha": 70.93,
    "beta": 73.81,
    "gamma": 72.43
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.01,2.5],
    "number_observations_unique": 107859,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 7.1
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 2.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.963
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.54,2.50],
      "number_observations_unique": 5311,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.672
        }
      ]
    }
  ]

}
  

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


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