Data quality metrics extracted from 6x9m.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": "8e5ead1bf6e8010aeb8b50f2b320f7af",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 45.20,
    "b": 50.33,
    "c": 79.14,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.47,0.97],
    "number_observations_unique": 101513,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 19.9
      },
      {
        "type": "Completeness",
        "value": 94.57
      },
      {
        "type": "Redundancy",
        "value": 11.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1,0.97],
      "number_observations_unique": 6335,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.534
        }
      ]
    }
  ]

}
  

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


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