Data quality metrics extracted from 3q4u.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": "b28b3197c3eb0ab6fc3ea8ca50af79b7",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 83.60,
    "b": 98.70,
    "c": 83.85,
    "alpha": 90.00,
    "beta": 117.42,
    "gamma": 90.00
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.88,1.82],
    "number_observations_unique": 107172,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 11.6
      },
      {
        "type": "Completeness",
        "value": 99.2
      },
      {
        "type": "Redundancy",
        "value": 4.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.92,1.82],
      "number_observations_unique": 15312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.734
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 97.8
        },
        {
          "type": "Redundancy",
          "value": 4.2
        }
      ]
    }
  ]

}
  

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


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