Data quality metrics extracted from 1thk.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": "a2c07099ca7c3dee7889f86abebf0854",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.529,
    "b": 41.607,
    "c": 72.852,
    "alpha": 90.00,
    "beta": 104.47,
    "gamma": 90.00
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,1.8],
    "number_observations_unique": 21547,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "Completeness",
        "value": 92.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.83,1.80],
      "number_observations_unique": 21547,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.294
        },
        {
          "type": "Completeness",
          "value": 87.5
        }
      ]
    }
  ]

}
  

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


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