Data quality metrics extracted from 9gud.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": "e2be255d8e2f306780e06e6fcc6b9c76",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 168.01,
    "b": 168.01,
    "c": 51.74,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.03321],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.75,2.05],
    "number_observations_unique": 52650,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1889
      },
      {
        "type": "R(meas)",
        "value": 0.2021
      },
      {
        "type": "R(pim)",
        "value": 0.07104
      },
      {
        "type": "I/SigI",
        "value": 7.58
      },
      {
        "type": "Completeness",
        "value": 99.96
      },
      {
        "type": "Redundancy",
        "value": 8.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.123,2.05],
      "number_observations_unique": 5214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.025
        },
        {
          "type": "R(meas)",
          "value": 2.162
        },
        {
          "type": "R(pim)",
          "value": 0.7537
        },
        {
          "type": "I/SigI",
          "value": 0.76
        },
        {
          "type": "Completeness",
          "value": 99.98
        },
        {
          "type": "Redundancy",
          "value": 8.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.361
        }
      ]
    }
  ]

}
  

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


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