Data quality metrics extracted from 4u39.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": "995a4d54d79daeb82ce309afa6026904",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 167.36,
    "b": 167.36,
    "c": 528.64,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00440],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.593,3.19],
    "number_observations_unique": 72155,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 62.64
      },
      {
        "type": "Completeness",
        "value": 97.50
      },
      {
        "type": "Redundancy",
        "value": 17.33
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.39,3.19],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.37
        },
        {
          "type": "I/SigI",
          "value": 12.70
        },
        {
          "type": "Completeness",
          "value": 91.20
        }
      ]
    }
  ]

}
  

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


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