Data quality metrics extracted from 3rlf.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": "7dc6fc971291c983428ec122ec70a385",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 72.098,
    "b": 95.812,
    "c": 109.983,
    "alpha": 86.70,
    "beta": 82.68,
    "gamma": 76.40
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,2.2],
    "number_observations_unique": 127961,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 1.60
      },
      {
        "type": "Completeness",
        "value": 88.1
      },
      {
        "type": "Redundancy",
        "value": 2.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.32,2.20],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 56.7
        },
        {
          "type": "Redundancy",
          "value": 1.6
        }
      ]
    }
  ]

}
  

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


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