Data quality metrics extracted from 2qsa.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": "c7efb24a3bc41a3eb9c9ca8a99985c98",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 81.148,
    "b": 81.148,
    "c": 60.016,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27.70,1.68],
    "number_observations_unique": 16389,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 33.7
      },
      {
        "type": "Completeness",
        "value": 97.5
      },
      {
        "type": "Redundancy",
        "value": 5.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.72,1.68],
      "number_observations_unique": 848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.479
        },
        {
          "type": "I/SigI",
          "value": 1.94
        },
        {
          "type": "Completeness",
          "value": 74.8
        },
        {
          "type": "Redundancy",
          "value": 2.9
        }
      ]
    }
  ]

}
  

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


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