Data quality metrics extracted from 3spu.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": "3e03ba7545c361214651d8979c3cbc12",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 66.536,
    "b": 73.904,
    "c": 77.407,
    "alpha": 70.32,
    "beta": 75.86,
    "gamma": 65.30
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.21,2.1],
    "number_observations_unique": 70204,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.083
      },
      {
        "type": "I/SigI",
        "value": 9.0
      },
      {
        "type": "Completeness",
        "value": 96
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.21,2.1],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 89.5
        }
      ]
    }
  ]

}
  

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


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