Data quality metrics extracted from 5whe.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": "c69154eac7f916990e67ffbd546303e5",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 40.549,
    "b": 232.525,
    "c": 48.213,
    "alpha": 90.00,
    "beta": 90.16,
    "gamma": 90.00
  },
  "wavelengths": [0.97911],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.540,1.910],
    "number_observations_unique": 65457,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.083
      },
      {
        "type": "I/SigI",
        "value": 13.4000
      },
      {
        "type": "Completeness",
        "value": 95.2
      },
      {
        "type": "Redundancy",
        "value": 3.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.94,1.91],
      "quality_factors": [

      ]
    }
  ]

}
  

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


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