Data quality metrics extracted from 6duk.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": "7b77916cbcf6b1038f56a14904df9d13",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 57.481,
    "b": 94.711,
    "c": 97.398,
    "alpha": 70.38,
    "beta": 77.46,
    "gamma": 79.14
  },
  "wavelengths": [0.98700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [90.46,2.09],
    "number_observations_unique": 108372,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.106
      },
      {
        "type": "R(pim)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 25.75
      },
      {
        "type": "Completeness",
        "value": 97.2
      },
      {
        "type": "Redundancy",
        "value": 12.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.12,2.09],
      "number_observations_unique": 13035,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.281
        },
        {
          "type": "R(pim)",
          "value": 0.912
        },
        {
          "type": "CC(1/2)",
          "value": 0.474
        }
      ]
    }
  ]

}
  

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


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