Data quality metrics extracted from 6bs3.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": "81a7d9b3f62ef1df74c7454841d8aef3",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 121.340,
    "b": 121.340,
    "c": 120.973,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.07822],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [52.42,2.3],
    "number_observations_unique": 51079,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 13.5
      },
      {
        "type": "Completeness",
        "value": 99.4
      },
      {
        "type": "Redundancy",
        "value": 5.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.36,2.30],
      "number_observations_unique": 6691,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.78
        }
      ]
    }
  ]

}
  

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


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