Data quality metrics extracted from 6pau.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": "522c3437163759d593d51adcedafc9e5",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 63.162,
    "b": 46.350,
    "c": 74.395,
    "alpha": 90.00,
    "beta": 114.25,
    "gamma": 90.00
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [57.59,1.93],
    "number_observations_unique": 154166,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1007
      },
      {
        "type": "R(meas)",
        "value": 0.1123
      },
      {
        "type": "I/SigI",
        "value": 11.35
      },
      {
        "type": "Completeness",
        "value": 99.49
      },
      {
        "type": "Redundancy",
        "value": 5.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.999,1.93],
      "number_observations_unique": 15911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.066
        },
        {
          "type": "I/SigI",
          "value": 1.54
        },
        {
          "type": "Completeness",
          "value": 99.56
        },
        {
          "type": "Redundancy",
          "value": 5.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.646
        }
      ]
    }
  ]

}
  

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


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