Data quality metrics extracted from 2whl.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": "54d16034cba3e0868f12bf2269ec7c7c",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 58.255,
    "b": 63.690,
    "c": 83.577,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.93920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.73,1.40],
    "number_observations_unique": 62370,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05
      },
      {
        "type": "I/SigI",
        "value": 27.00
      },
      {
        "type": "Completeness",
        "value": 95.0
      },
      {
        "type": "Redundancy",
        "value": 3.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.45,1.40],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.20
        },
        {
          "type": "I/SigI",
          "value": 3.50
        },
        {
          "type": "Completeness",
          "value": 68.0
        },
        {
          "type": "Redundancy",
          "value": 2.3
        }
      ]
    }
  ]

}
  

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


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