Data quality metrics extracted from 6pfd.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": "521f7ada0e406581585792ff08a08a97",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 213.033,
    "b": 115.887,
    "c": 220.808,
    "alpha": 90.00,
    "beta": 95.05,
    "gamma": 90.00
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,3.32],
    "number_observations_unique": 75886,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.163
      },
      {
        "type": "I/SigI",
        "value": 9.04
      },
      {
        "type": "Completeness",
        "value": 95.9
      },
      {
        "type": "Redundancy",
        "value": 3.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.987
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.52,3.32],
      "number_observations_unique": 10354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.714
        },
        {
          "type": "I/SigI",
          "value": 1.86
        },
        {
          "type": "Completeness",
          "value": 81.6
        },
        {
          "type": "Redundancy",
          "value": 3.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.816
        }
      ]
    }
  ]

}
  

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


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