Data quality metrics extracted from 1shj.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": "6a869716361f4f2614c9f18cf99eb93a",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 91.097,
    "b": 91.097,
    "c": 184.465,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.98,2.8],
    "number_observations_unique": 22245,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 9.1
      },
      {
        "type": "Completeness",
        "value": 99.0
      },
      {
        "type": "Redundancy",
        "value": 2.31
      }
    ]
  }
}
  

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


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