Data quality metrics extracted from 1shr.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": "f41447dc727443e24897fa2821c29a76",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 54.449,
    "b": 83.990,
    "c": 62.688,
    "alpha": 90.00,
    "beta": 99.86,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [15,1.88],
    "number_observations_unique": 44538,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "Completeness",
        "value": 98.6
      }
    ]
  }
}
  

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


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