Data quality metrics extracted from 3quc.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": "83eba4d0c9d559e163a29fa81675bbd3",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 84.720,
    "b": 84.720,
    "c": 79.213,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.87],
    "number_observations_unique": 27575,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07600
      },
      {
        "type": "I/SigI",
        "value": 4.300
      },
      {
        "type": "Completeness",
        "value": 97.2
      },
      {
        "type": "Redundancy",
        "value": 6.40
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.94,1.87],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.76
        },
        {
          "type": "I/SigI",
          "value": 1.20
        },
        {
          "type": "Completeness",
          "value": 95.3
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    }
  ]

}
  

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


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