Data quality metrics extracted from 1tu3.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": "2bf9f845fc8b97613d229b6f41620c7b",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 112.4,
    "b": 83.5,
    "c": 144.9,
    "alpha": 90.0,
    "beta": 102.2,
    "gamma": 90.0
  },
  "wavelengths": [0.91860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,2.3],
    "number_observations_unique": 54048,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 11.3
      },
      {
        "type": "Completeness",
        "value": 94.9
      },
      {
        "type": "Redundancy",
        "value": 2.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.38,2.30],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.37
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 89.4
        }
      ]
    }
  ]

}
  

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


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