Data quality metrics extracted from 6s9s.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": "f4cd4f9bc9707fc93735b2cdbf2bafa4",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 79.509,
    "b": 117.117,
    "c": 93.971,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.98004],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.75,2.2],
    "number_observations_unique": 22606,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.094
      },
      {
        "type": "R(meas)",
        "value": 0.098
      },
      {
        "type": "R(pim)",
        "value": 0.027
      },
      {
        "type": "I/SigI",
        "value": 15.6
      },
      {
        "type": "Completeness",
        "value": 99.14
      },
      {
        "type": "Redundancy",
        "value": 13.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.28,2.2],
      "number_observations_unique": 223,
      "quality_factors": [

      ]
    }
  ]

}
  

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


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