Data quality metrics extracted from 4ut9.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": "6be0b286b656856fd8efff5445baaa3e",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 57.522,
    "b": 102.235,
    "c": 131.092,
    "alpha": 88.52,
    "beta": 85.69,
    "gamma": 83.90
  },
  "wavelengths": [0.98010],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.00,3.20],
    "number_observations_unique": 46477,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.19
      },
      {
        "type": "I/SigI",
        "value": 5.00
      },
      {
        "type": "Completeness",
        "value": 95.2
      },
      {
        "type": "Redundancy",
        "value": 1.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.30,3.20],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.56
        },
        {
          "type": "I/SigI",
          "value": 1.20
        },
        {
          "type": "Completeness",
          "value": 96.7
        },
        {
          "type": "Redundancy",
          "value": 1.9
        }
      ]
    }
  ]

}
  

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


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