Data quality metrics extracted from 5aac.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": "ee446f66ebd6742f8485986c06fb2e8d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.541,
    "b": 57.449,
    "c": 104.787,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.63],
    "number_observations_unique": 39562,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06
      },
      {
        "type": "I/SigI",
        "value": 24.90
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 6.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.69,1.63],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.89
        },
        {
          "type": "I/SigI",
          "value": 3.00
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.1
        }
      ]
    }
  ]

}
  

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


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