Data quality metrics extracted from 8qcd.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": "7324239f89d91319c67e7e22f20f5f4e",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 46.338,
    "b": 47.701,
    "c": 50.342,
    "alpha": 113.48,
    "beta": 90.45,
    "gamma": 90.17
  },
  "wavelengths": [0.88560],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.336,1.03],
    "number_observations_unique": 149296,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.128
      },
      {
        "type": "I/SigI",
        "value": 5.7
      },
      {
        "type": "Completeness",
        "value": 76.9
      },
      {
        "type": "Redundancy",
        "value": 2.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.979
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.07,1.033],
      "number_observations_unique": 2611,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.561
        }
      ]
    }
  ]

}
  

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


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