Data quality metrics extracted from 3s85.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": "2ad83c4d9fd853d2976f553d80791c41",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 59.478,
    "b": 66.512,
    "c": 87.595,
    "alpha": 110.41,
    "beta": 91.49,
    "gamma": 93.64
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.8],
    "number_observations_unique": 58085,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.088
      },
      {
        "type": "I/SigI",
        "value": 9.2
      },
      {
        "type": "Completeness",
        "value": 96.4
      },
      {
        "type": "Redundancy",
        "value": 1.1
      }
    ]
  }
}
  

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


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