Data quality metrics extracted from 1s45.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": "7ec8b4c213d83ace18a6db665c127880",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 28.259,
    "b": 35.410,
    "c": 32.057,
    "alpha": 83.73,
    "beta": 61.78,
    "gamma": 76.68
  },
  "wavelengths": [0.91700,0.98000,0.97720,0.90760],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,2.2],
    "number_observations_unique": 5055,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06
      },
      {
        "type": "Redundancy",
        "value": 3.16
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.28,2.20],
      "number_observations_unique": 455,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.11
        },
        {
          "type": "Completeness",
          "value": 83.3
        }
      ]
    }
  ]

}
  

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


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