Data quality metrics extracted from 4tqe.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": "cc4967077f4f9ed9f92f4ec1860a9841",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 124.865,
    "b": 59.732,
    "c": 71.041,
    "alpha": 90.00,
    "beta": 112.76,
    "gamma": 90.00
  },
  "wavelengths": [1.26690],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [65.51,1.60],
    "number_observations_unique": 60326,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 10.71
      },
      {
        "type": "Completeness",
        "value": 94.6
      },
      {
        "type": "Redundancy",
        "value": 3.18
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.64,1.60],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.858
        },
        {
          "type": "I/SigI",
          "value": 1.06
        },
        {
          "type": "Completeness",
          "value": 77.8
        },
        {
          "type": "Redundancy",
          "value": 2.52
        }
      ]
    }
  ]

}
  

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


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