Data quality metrics extracted from 8sqq.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": "da8712f48f02d939d052f31e718f76b5",
  "space_group_name": "F 4 3 2",
  "unit_cell": {
    "a": 171.516,
    "b": 171.516,
    "c": 171.516,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.88,2.25],
    "number_observations": 419133,
    "number_observations_unique": 10780,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.206
      },
      {
        "type": "R(meas)",
        "value": 0.209
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 18.1
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 38.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.32,2.25],
      "number_observations": 39593,
      "number_observations_unique": 961,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.857
        },
        {
          "type": "R(meas)",
          "value": 2.892
        },
        {
          "type": "R(pim)",
          "value": 0.448
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Redundancy",
          "value": 41.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.668
        }
      ]
    }
  ]

}
  

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


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