Data quality metrics extracted from 5aek.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": "41810b9eb81685455963b15ba3d70609",
  "space_group_name": "P 1 2 1",
  "unit_cell": {
    "a": 113.721,
    "b": 119.319,
    "c": 199.840,
    "alpha": 90.00,
    "beta": 89.67,
    "gamma": 90.00
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.76,3.00],
    "number_observations_unique": 101157,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.16
      },
      {
        "type": "I/SigI",
        "value": 3.60
      },
      {
        "type": "Completeness",
        "value": 94.5
      },
      {
        "type": "Redundancy",
        "value": 2.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.16,3.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.46
        },
        {
          "type": "I/SigI",
          "value": 1.40
        },
        {
          "type": "Completeness",
          "value": 87.1
        },
        {
          "type": "Redundancy",
          "value": 2.1
        }
      ]
    }
  ]

}
  

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


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