Data quality metrics extracted from 6ion.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": "455738427c285203d148a28106288a56",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 51.86,
    "b": 63.96,
    "c": 107.71,
    "alpha": 90.0,
    "beta": 96.1,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.144,2.75],
    "number_observations_unique": 18267,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1134
      },
      {
        "type": "I/SigI",
        "value": 8.90
      },
      {
        "type": "Completeness",
        "value": 98.91
      },
      {
        "type": "Redundancy",
        "value": 3.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.85,2.75],
      "number_observations_unique": 1809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.8406
        }
      ]
    }
  ]

}
  

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


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