Data quality metrics extracted from 5aqq.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": "8042d96d03ed31f2a0efcea08b6e8845",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 233.433,
    "b": 41.332,
    "c": 205.513,
    "alpha": 90.00,
    "beta": 123.75,
    "gamma": 90.00
  },
  "wavelengths": [0.96860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.86,2.72],
    "number_observations_unique": 44876,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.25
      },
      {
        "type": "I/SigI",
        "value": 2.80
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 3.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.82,2.72],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.34
        },
        {
          "type": "I/SigI",
          "value": 1.00
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 3.1
        }
      ]
    }
  ]

}
  

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


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