Data quality metrics extracted from 4uj8.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": "ad54c01a538615a3a60104d694628d3f",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 50.887,
    "b": 54.459,
    "c": 92.243,
    "alpha": 103.59,
    "beta": 105.23,
    "gamma": 91.42
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.60,1.70],
    "number_observations_unique": 93503,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06
      },
      {
        "type": "I/SigI",
        "value": 8.50
      },
      {
        "type": "Completeness",
        "value": 91.6
      },
      {
        "type": "Redundancy",
        "value": 1.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.80,1.70],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.29
        },
        {
          "type": "I/SigI",
          "value": 2.40
        },
        {
          "type": "Completeness",
          "value": 91.0
        },
        {
          "type": "Redundancy",
          "value": 1.8
        }
      ]
    }
  ]

}
  

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


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