Data quality metrics extracted from 1siu.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": "234e945e1c0eff7643981767cc0e8724",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 42.16,
    "b": 45.04,
    "c": 49.43,
    "alpha": 114.82,
    "beta": 106.36,
    "gamma": 102.03
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.31],
    "number_observations_unique": 12280,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 17
      },
      {
        "type": "Completeness",
        "value": 94.9
      },
      {
        "type": "Redundancy",
        "value": 1.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.39,2.31],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 6.1
        },
        {
          "type": "Completeness",
          "value": 80.6
        },
        {
          "type": "Redundancy",
          "value": 1.6
        }
      ]
    }
  ]

}
  

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


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