Data quality metrics extracted from 3pxk.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": "b923051e7ff45160bde571b4c98f1406",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 45.431,
    "b": 50.873,
    "c": 66.894,
    "alpha": 98.16,
    "beta": 101.98,
    "gamma": 93.54
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.2,1.79],
    "number_observations_unique": 51111,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.035
      },
      {
        "type": "I/SigI",
        "value": 20.0
      },
      {
        "type": "Completeness",
        "value": 94.0
      },
      {
        "type": "Redundancy",
        "value": 3.52
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.90,1.79],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 88.8
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    }
  ]

}
  

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


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