Data quality metrics extracted from 3aqd.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": "92863297ec4fcb0de3151fc083613861",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 68.154,
    "b": 85.432,
    "c": 127.444,
    "alpha": 90.00,
    "beta": 95.13,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,3.1],
    "number_observations_unique": 23417,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.082
      },
      {
        "type": "I/SigI",
        "value": 10.3
      },
      {
        "type": "Completeness",
        "value": 94.5
      },
      {
        "type": "Redundancy",
        "value": 3.4
      }
    ]
  }
}
  

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


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