Data quality metrics extracted from 21tr.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "1e83ffbcc19c3722e2930c8b76d01f4e",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 306.829,
    "b": 134.577,
    "c": 101.648,
    "alpha": 90.000,
    "beta": 109.211,
    "gamma": 90.000
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.543,1.83],
    "number_observations_unique": 336899,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 31.5
      },
      {
        "type": "Completeness",
        "value": 98.6
      },
      {
        "type": "Redundancy",
        "value": 19.3
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.86,1.83],
      "number_observations_unique": 16501,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.724
        }
      ]
    }
  ]

}
  

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


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