Data quality metrics extracted from 9kgo.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "45b6ccc74f07b8d2731ae54c3db717ff",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 68.64,
    "b": 68.64,
    "c": 80.94,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [21.65,1.62],
    "number_observations": 542935,
    "number_observations_unique": 28444,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.312
      },
      {
        "type": "R(meas)",
        "value": 0.321
      },
      {
        "type": "R(pim)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 12.9
      },
      {
        "type": "Completeness",
        "value": 99.6
      },
      {
        "type": "Redundancy",
        "value": 19.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.66,1.62],
      "number_observations": 40211,
      "number_observations_unique": 2082,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.997
        },
        {
          "type": "R(meas)",
          "value": 2.051
        },
        {
          "type": "R(pim)",
          "value": 0.465
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Redundancy",
          "value": 19.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.559
        }
      ]
    }
  ]

}
  

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


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