Data quality metrics extracted from 3thx.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": "5daea9c0ea2e173c32d134c594c11bbb",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 67.12,
    "b": 91.54,
    "c": 95.58,
    "alpha": 67.88,
    "beta": 86.51,
    "gamma": 72.86
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27,2.7],
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 14.8
      },
      {
        "type": "Completeness",
        "value": 91.8
      },
      {
        "type": "Redundancy",
        "value": 1.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.75,2.70],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "I/SigI",
          "value": 1.44
        },
        {
          "type": "Completeness",
          "value": 43.3
        },
        {
          "type": "Redundancy",
          "value": 1.5
        }
      ]
    }
  ]

}
  

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


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