Data quality metrics extracted from 8pfd.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": "199f3e7677286ab5f3a682ee2f684318",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.391,
    "b": 68.599,
    "c": 49.851,
    "alpha": 90.00,
    "beta": 92.78,
    "gamma": 90.00
  },
  "wavelengths": [0.97960],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [68.60,2.17],
    "number_observations": 210355,
    "number_observations_unique": 15199,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.118
      },
      {
        "type": "R(meas)",
        "value": 0.122
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 10.9
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 13.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.24,2.17],
      "number_observations": 18117,
      "number_observations_unique": 1337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.599
        },
        {
          "type": "R(meas)",
          "value": 2.700
        },
        {
          "type": "R(pim)",
          "value": 0.729
        },
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Redundancy",
          "value": 13.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.436
        }
      ]
    }
  ]

}
  

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


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