Data quality metrics extracted from 3jrr.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": "a7577b1279d2c42e6fa46d80abdc8faf",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 79.441,
    "b": 59.865,
    "c": 111.399,
    "alpha": 90.000,
    "beta": 97.877,
    "gamma": 90.000
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.90],
    "number_observations_unique": 40370,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 18.2
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.97,1.90],
      "number_observations_unique": 4004,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.390
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    }
  ]

}
  

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


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