Data quality metrics extracted from 1sur.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": "aa59bf8bc5c7adfdf4d576f4d81f649a",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 82.74,
    "b": 95.76,
    "c": 109.80,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.99000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [10.0,1.9],
    "number_observations_unique": 29105,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0810000
      },
      {
        "type": "Completeness",
        "value": 88
      }
    ]
  }
}
  

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


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