Data quality metrics extracted from 9doz.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": "eee6b0ddad4a9bda7206e7a8c1117ef8",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 49.268,
    "b": 50.895,
    "c": 50.490,
    "alpha": 90.00,
    "beta": 96.68,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.26,1.454],
    "number_observations_unique": 42816,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1482
      },
      {
        "type": "R(meas)",
        "value": 0.1626
      },
      {
        "type": "R(pim)",
        "value": 0.06597
      },
      {
        "type": "I/SigI",
        "value": 13.49
      },
      {
        "type": "Completeness",
        "value": 97.74
      },
      {
        "type": "Redundancy",
        "value": 5.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.506,1.454],
      "number_observations_unique": 3909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.7241
        },
        {
          "type": "R(meas)",
          "value": 0.8123
        },
        {
          "type": "R(pim)",
          "value": 0.362
        },
        {
          "type": "I/SigI",
          "value": 2.83
        },
        {
          "type": "Completeness",
          "value": 89.54
        },
        {
          "type": "Redundancy",
          "value": 4.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.715
        }
      ]
    }
  ]

}
  

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


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