Data quality metrics extracted from 5ao3.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": "9786d785740acc9b2ee6270f81eb1001",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 81.919,
    "b": 95.733,
    "c": 97.592,
    "alpha": 91.37,
    "beta": 108.97,
    "gamma": 115.33
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.00,3.00],
    "number_observations_unique": 45153,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06
      },
      {
        "type": "I/SigI",
        "value": 10.52
      },
      {
        "type": "Completeness",
        "value": 90.9
      },
      {
        "type": "Redundancy",
        "value": 1.73
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.18,3.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.41
        },
        {
          "type": "I/SigI",
          "value": 1.90
        },
        {
          "type": "Completeness",
          "value": 83.1
        },
        {
          "type": "Redundancy",
          "value": 1.69
        }
      ]
    }
  ]

}
  

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


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