Data quality metrics extracted from 4r5k.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": "59c5f390e5107424b05d65c70f44f491",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 43.636,
    "b": 44.827,
    "c": 63.174,
    "alpha": 77.30,
    "beta": 78.14,
    "gamma": 72.96
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.7469],
    "number_observations_unique": 43139,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 18.6
      },
      {
        "type": "Completeness",
        "value": 96.8
      },
      {
        "type": "Redundancy",
        "value": 3.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.81,1.7469],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.492
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 94.9
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    }
  ]

}
  

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


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