Data quality metrics extracted from 4lab.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": "a3918a53d953e23e6256286fb88f0e8d",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 82.39,
    "b": 82.39,
    "c": 74.90,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.06883],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [58.259,2.5],
    "number_observations_unique": 9324,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 21.52
      },
      {
        "type": "Completeness",
        "value": 99.4
      },
      {
        "type": "Redundancy",
        "value": 18.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.6,2.5],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.53
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 94.2
        },
        {
          "type": "Redundancy",
          "value": 17.5
        }
      ]
    }
  ]

}
  

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


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