Data quality metrics extracted from 8upz.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": "b6e3acc18f3ee054586a8245d32fa620",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 48.788,
    "b": 54.930,
    "c": 75.825,
    "alpha": 103.91,
    "beta": 100.56,
    "gamma": 108.49
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [70.62,1.38],
    "number_observations": 472716,
    "number_observations_unique": 126208,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "R(meas)",
        "value": 0.043
      },
      {
        "type": "R(pim)",
        "value": 0.022
      },
      {
        "type": "I/SigI",
        "value": 16.4
      },
      {
        "type": "Completeness",
        "value": 88.3
      },
      {
        "type": "Redundancy",
        "value": 3.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.40,1.38],
      "number_observations": 21862,
      "number_observations_unique": 5893,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.521
        },
        {
          "type": "R(meas)",
          "value": 0.609
        },
        {
          "type": "R(pim)",
          "value": 0.312
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.823
        }
      ]
    }
  ]

}
  

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


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