Data quality metrics extracted from 9d40.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": "4195b825e056a5d0464bb4c1c43663df",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 72.52,
    "b": 40.98,
    "c": 101.87,
    "alpha": 90.00,
    "beta": 97.82,
    "gamma": 90.00
  },
  "wavelengths": [0.95355],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.49,1.76],
    "number_observations_unique": 29662,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1087
      },
      {
        "type": "I/SigI",
        "value": 7.13
      },
      {
        "type": "Completeness",
        "value": 99.71
      },
      {
        "type": "Redundancy",
        "value": 3.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.823,1.76],
      "number_observations_unique": 11111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.598
        },
        {
          "type": "I/SigI",
          "value": 0.89
        },
        {
          "type": "CC(1/2)",
          "value": 0.339
        }
      ]
    }
  ]

}
  

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


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