Data quality metrics extracted from 3wh1.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": "36890f671b805b79a55c4ea52734dd78",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 74.384,
    "b": 58.375,
    "c": 48.136,
    "alpha": 90.00,
    "beta": 115.47,
    "gamma": 90.00
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.0],
    "number_observations_unique": 98800,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 33.25
      },
      {
        "type": "Completeness",
        "value": 98.6
      },
      {
        "type": "Redundancy",
        "value": 6.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.04,1.0],
      "number_observations_unique": 30901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "I/SigI",
          "value": 4.13
        },
        {
          "type": "Completeness",
          "value": 94.2
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    }
  ]

}
  

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


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