Data quality metrics extracted from 5aqk.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": "da390d949aa2b237149d50a36f32bf3f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 115.003,
    "b": 39.894,
    "c": 127.514,
    "alpha": 90.00,
    "beta": 115.05,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.38,2.09],
    "number_observations_unique": 31046,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.15
      },
      {
        "type": "I/SigI",
        "value": 9.50
      },
      {
        "type": "Completeness",
        "value": 98.3
      },
      {
        "type": "Redundancy",
        "value": 5.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.15,2.09],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.18
        },
        {
          "type": "I/SigI",
          "value": 1.00
        },
        {
          "type": "Completeness",
          "value": 93.4
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    }
  ]

}
  

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


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