Data quality metrics extracted from 8dda.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": "871c9516c758a43c39556404fbddf2d1",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 79.045,
    "b": 80.533,
    "c": 91.508,
    "alpha": 77.160,
    "beta": 67.635,
    "gamma": 79.425
  },
  "wavelengths": [0.92819],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [78.04,2.40],
    "number_observations_unique": 71194,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "R(meas)",
        "value": 0.098
      },
      {
        "type": "R(pim)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 9.0
      },
      {
        "type": "Completeness",
        "value": 90.0
      },
      {
        "type": "Redundancy",
        "value": 2.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.553
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.45,2.40],
      "number_observations_unique": 4508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.898
        },
        {
          "type": "R(meas)",
          "value": 1.269
        },
        {
          "type": "R(pim)",
          "value": 0.898
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 91.9
        },
        {
          "type": "Redundancy",
          "value": 2.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.553
        }
      ]
    }
  ]

}
  

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


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