Data quality metrics extracted from 8ufq.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": "eac88596c4723ee690fa18d8e7dbaee6",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 117.036,
    "b": 51.554,
    "c": 162.279,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.01,1.98],
    "number_observations": 612737,
    "number_observations_unique": 133216,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.147
      },
      {
        "type": "R(meas)",
        "value": 0.166
      },
      {
        "type": "R(pim)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 6.6
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 4.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.01,1.98],
      "number_observations_unique": 6450,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.192
        },
        {
          "type": "R(meas)",
          "value": 2.474
        },
        {
          "type": "R(pim)",
          "value": 1.130
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 4.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.407
        }
      ]
    }
  ]

}
  

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


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