Data quality metrics extracted from 3i3r.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": "10b0b32a2e60f4ec62f20be29d10761d",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 52.54,
    "b": 83.48,
    "c": 84.19,
    "alpha": 119.00,
    "beta": 97.99,
    "gamma": 100.69
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [72.2,2.350],
    "number_observations_unique": 47995,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.09900
      },
      {
        "type": "I/SigI",
        "value": 9.6400
      },
      {
        "type": "Completeness",
        "value": 96.8
      },
      {
        "type": "Redundancy",
        "value": 2.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.41,2.35],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.55100
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 96.7
        },
        {
          "type": "Redundancy",
          "value": 2.9
        }
      ]
    }
  ]

}
  

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


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