Data quality metrics extracted from 8xfd.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": "1602b42e32b8978e92ce5f8ccb92e5d6",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 84.930,
    "b": 86.962,
    "c": 91.554,
    "alpha": 76.78,
    "beta": 66.88,
    "gamma": 80.22
  },
  "wavelengths": [0.96550],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [84.32,2.10],
    "number_observations_unique": 131759,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "R(meas)",
        "value": 0.076
      },
      {
        "type": "R(pim)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 7.4
      },
      {
        "type": "Completeness",
        "value": 96.6
      },
      {
        "type": "Redundancy",
        "value": 2
      },
      {
        "type": "CC(1/2)",
        "value": 0.965
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.14,2.10],
      "number_observations_unique": 6456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 94.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    }
  ]

}
  

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


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