Data quality metrics extracted from 5a4k.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": "4397b789bc4c5d9cbb9bb17078e552b4",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 54.606,
    "b": 56.928,
    "c": 99.827,
    "alpha": 100.37,
    "beta": 92.85,
    "gamma": 90.22
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.03,2.09],
    "number_observations_unique": 67587,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08
      },
      {
        "type": "I/SigI",
        "value": 12.27
      },
      {
        "type": "Completeness",
        "value": 97.1
      },
      {
        "type": "Redundancy",
        "value": 2.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.17,2.09],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.30
        },
        {
          "type": "I/SigI",
          "value": 4.10
        },
        {
          "type": "Completeness",
          "value": 86.9
        },
        {
          "type": "Redundancy",
          "value": 2.8
        }
      ]
    }
  ]

}
  

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


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