Data quality metrics extracted from 4uj5.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": "8fdff4e67ed2ed238d22dce2c34bc76a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 51.683,
    "b": 108.202,
    "c": 75.736,
    "alpha": 90.00,
    "beta": 102.83,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.53],
    "number_observations_unique": 24951,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.04
      },
      {
        "type": "I/SigI",
        "value": 14.00
      },
      {
        "type": "Completeness",
        "value": 94.0
      },
      {
        "type": "Redundancy",
        "value": 3.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.69,2.53],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.74
        },
        {
          "type": "I/SigI",
          "value": 1.00
        },
        {
          "type": "Completeness",
          "value": 84.0
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    }
  ]

}
  

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


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