Data quality metrics extracted from 3kak.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": "f6a4f8bd3b2b99fe3dd99f3d9675f7e8",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 64.88,
    "b": 80.95,
    "c": 89.12,
    "alpha": 90.00,
    "beta": 95.96,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.8,2.1],
    "number_observations_unique": 51043,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.108
      },
      {
        "type": "I/SigI",
        "value": 11.4
      },
      {
        "type": "Completeness",
        "value": 96.5
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  }
}
  

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


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