Data quality metrics extracted from 4aq3.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": "c6d43bb932e43be8f8e5452e95272a81",
  "space_group_name": "P 32",
  "unit_cell": {
    "a": 115.214,
    "b": 115.214,
    "c": 102.318,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.07200],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.00,2.40],
    "number_observations_unique": 58071,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08
      },
      {
        "type": "I/SigI",
        "value": 14.20
      },
      {
        "type": "Completeness",
        "value": 97.8
      },
      {
        "type": "Redundancy",
        "value": 3.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.49,2.40],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.58
        },
        {
          "type": "I/SigI",
          "value": 1.80
        },
        {
          "type": "Completeness",
          "value": 88.7
        },
        {
          "type": "Redundancy",
          "value": 2.7
        }
      ]
    }
  ]

}
  

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


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