Data quality metrics extracted from 4uto.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": "61ea618c569d5498119fe29aa7682acb",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 39.737,
    "b": 59.292,
    "c": 62.468,
    "alpha": 106.86,
    "beta": 104.90,
    "gamma": 93.37
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.73,1.55],
    "number_observations_unique": 73161,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.13
      },
      {
        "type": "I/SigI",
        "value": 8.60
      },
      {
        "type": "Completeness",
        "value": 96.6
      },
      {
        "type": "Redundancy",
        "value": 3.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.61,1.55],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.73
        },
        {
          "type": "I/SigI",
          "value": 1.90
        },
        {
          "type": "Completeness",
          "value": 94.8
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    }
  ]

}
  

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


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