Data quality metrics extracted from 3aon.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": "7165a7ca15d82a674834572f006e30cb",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 105.787,
    "b": 68.433,
    "c": 51.153,
    "alpha": 90.00,
    "beta": 114.99,
    "gamma": 90.00
  },
  "wavelengths": [0.97910,0.97940,1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.16,2.00],
    "number_observations_unique": 21698,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.090
      },
      {
        "type": "I/SigI",
        "value": 10.7
      },
      {
        "type": "Completeness",
        "value": 97.2
      },
      {
        "type": "Redundancy",
        "value": 6.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.11,2.00],
      "number_observations_unique": 3128,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.561
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 96.3
        },
        {
          "type": "Redundancy",
          "value": 6.1
        }
      ]
    }
  ]

}
  

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


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