Data quality metrics extracted from 3ubl.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": "f5e7cbad8b607484f4b63280b3f85fc1",
  "space_group_name": "P 43 2 2",
  "unit_cell": {
    "a": 82.591,
    "b": 82.591,
    "c": 175.701,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.94],
    "number_observations_unique": 45757,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 7.000
      },
      {
        "type": "Completeness",
        "value": 94.5
      },
      {
        "type": "Redundancy",
        "value": 15.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.97,1.94],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.92
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 60.0
        },
        {
          "type": "Redundancy",
          "value": 10.6
        }
      ]
    }
  ]

}
  

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


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