Data quality metrics extracted from 3sui.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": "5cae6647709e291d1d9d741c40951eb3",
  "space_group_name": "P 61 2 2",
  "unit_cell": {
    "a": 41.681,
    "b": 41.681,
    "c": 341.533,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.950],
    "number_observations_unique": 13862,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05200
      },
      {
        "type": "I/SigI",
        "value": 13.2000
      },
      {
        "type": "Completeness",
        "value": 98.0
      },
      {
        "type": "Redundancy",
        "value": 5.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.98,1.95],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.46900
        },
        {
          "type": "Completeness",
          "value": 91.2
        },
        {
          "type": "Redundancy",
          "value": 3.90
        }
      ]
    }
  ]

}
  

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


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