Data quality metrics extracted from 6w85.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": "e5ab37b9920603e33e83a90c70315999",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 70.177,
    "b": 120.650,
    "c": 129.795,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03320,2.75000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.65,3.8],
    "number_observations_unique": 11399,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.124
      },
      {
        "type": "I/SigI",
        "value": 6.6
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 5.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.25,3.8],
      "number_observations_unique": 3165,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.113
        }
      ]
    }
  ]

}
  

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


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