Data quality metrics extracted from 5whx.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": "63b53519ebb6d16ae32e105f32ef0e3f",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 46.002,
    "b": 55.275,
    "c": 67.942,
    "alpha": 107.44,
    "beta": 98.91,
    "gamma": 103.23
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.410,1.690],
    "number_observations_unique": 64687,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05700
      },
      {
        "type": "I/SigI",
        "value": 13.7700
      },
      {
        "type": "Completeness",
        "value": 97.0
      },
      {
        "type": "Redundancy",
        "value": 1.960
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.72,1.69],
      "number_observations_unique": 3130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.51000
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 94.6
        }
      ]
    }
  ]

}
  

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


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