Data quality metrics extracted from 6tbf.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": "180fca9ad9d600fc8d73d9e970def812",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 99.423,
    "b": 115.626,
    "c": 115.942,
    "alpha": 90.35,
    "beta": 90.02,
    "gamma": 90.16
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [115.94,1.50],
    "number_observations_unique": 798809,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 11.1
      },
      {
        "type": "Completeness",
        "value": 96.6
      },
      {
        "type": "Redundancy",
        "value": 3.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.53,1.50],
      "number_observations_unique": 38828,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.693
        }
      ]
    }
  ]

}
  

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


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