Data quality metrics extracted from 8je9.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": "dc1071e86eb7977687fec7d208c8554c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 39.749,
    "b": 58.701,
    "c": 108.405,
    "alpha": 90.000,
    "beta": 93.701,
    "gamma": 90.000
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.8,1.00],
    "number_observations_unique": 229413,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 18.6
      },
      {
        "type": "Completeness",
        "value": 85.9
      },
      {
        "type": "Redundancy",
        "value": 6.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.02,1.00],
      "number_observations_unique": 4020,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.872
        }
      ]
    }
  ]

}
  

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


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