Data quality metrics extracted from 9q4q.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": "738a04c16f618c4795da453069270c34",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 48.691,
    "b": 114.352,
    "c": 164.171,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.92,2.01],
    "number_observations": 178149,
    "number_observations_unique": 30876,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.130
      },
      {
        "type": "R(meas)",
        "value": 0.143
      },
      {
        "type": "R(pim)",
        "value": 0.059
      },
      {
        "type": "I/SigI",
        "value": 5.2
      },
      {
        "type": "Completeness",
        "value": 99.5
      },
      {
        "type": "Redundancy",
        "value": 5.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.06,2.01],
      "number_observations_unique": 2256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.369
        },
        {
          "type": "R(meas)",
          "value": 4.807
        },
        {
          "type": "R(pim)",
          "value": 1.979
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 5.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.438
        }
      ]
    }
  ]

}
  

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


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