Data quality metrics extracted from 8wub.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": "975e53fd613f7c325c963ce4f68a7a4d",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 84.009,
    "b": 119.940,
    "c": 38.857,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.50],
    "number_observations_unique": 63053,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06813
      },
      {
        "type": "R(pim)",
        "value": 0.02429
      },
      {
        "type": "I/SigI",
        "value": 18.90
      },
      {
        "type": "Completeness",
        "value": 98.73
      },
      {
        "type": "Redundancy",
        "value": 9.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.554,1.50],
      "number_observations_unique": 6260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3732
        },
        {
          "type": "R(pim)",
          "value": 0.1406
        },
        {
          "type": "I/SigI",
          "value": 4.51
        },
        {
          "type": "Completeness",
          "value": 99.92
        },
        {
          "type": "Redundancy",
          "value": 7.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    }
  ]

}
  

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


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