Data quality metrics extracted from 3b4u.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": "f6f63d5c82f05025a0eedd0318194ff6",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 44.116,
    "b": 49.442,
    "c": 69.084,
    "alpha": 79.35,
    "beta": 89.06,
    "gamma": 83.94
  },
  "wavelengths": [0.97940],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [67.88,1.2],
    "number_observations_unique": 157988,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 17.89
      },
      {
        "type": "Completeness",
        "value": 93.19
      },
      {
        "type": "Redundancy",
        "value": 4.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.231,1.2],
      "number_observations_unique": 13239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 72.49
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    }
  ]

}
  

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


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