Data quality metrics extracted from 4fww.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": "d77726a06640cc7c67d9444eabeb351e",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 106.4,
    "b": 73.3,
    "c": 87.9,
    "alpha": 90.0,
    "beta": 97.4,
    "gamma": 90.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.32,1.85],
    "number_observations_unique": 51510,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 10.46
      },
      {
        "type": "Completeness",
        "value": 90.0
      },
      {
        "type": "Redundancy",
        "value": 2.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.90,1.85],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.440
        },
        {
          "type": "I/SigI",
          "value": 1.47
        },
        {
          "type": "Completeness",
          "value": 63.7
        },
        {
          "type": "Redundancy",
          "value": 2
        }
      ]
    }
  ]

}
  

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


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