Data quality metrics extracted from 1u4q.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": "cea406012a4bb0e607d65b3bc66a1adc",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 150.03,
    "b": 74.86,
    "c": 66.61,
    "alpha": 90.0,
    "beta": 97.7,
    "gamma": 90.0
  },
  "wavelengths": [1.00500,0.97850,0.96330],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [26.7,2.20],
    "number_observations_unique": 36806,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 7.8
      },
      {
        "type": "Completeness",
        "value": 98.9
      },
      {
        "type": "Redundancy",
        "value": 3.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.32,2.20],
      "number_observations_unique": 5351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 3.1
        }
      ]
    }
  ]

}
  

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


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