Data quality metrics extracted from 5aq5.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": "e01c81f0f8d429ae99d377750cab5f07",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 86.623,
    "b": 95.029,
    "c": 127.748,
    "alpha": 68.24,
    "beta": 70.20,
    "gamma": 83.63
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [23.00,2.30],
    "number_observations_unique": 144381,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08
      },
      {
        "type": "I/SigI",
        "value": 7.60
      },
      {
        "type": "Completeness",
        "value": 91.3
      },
      {
        "type": "Redundancy",
        "value": 2.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.42,2.30],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.21
        },
        {
          "type": "I/SigI",
          "value": 3.00
        },
        {
          "type": "Completeness",
          "value": 90.5
        },
        {
          "type": "Redundancy",
          "value": 2.4
        }
      ]
    }
  ]

}
  

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


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