Data quality metrics extracted from 8pnx.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": "d3ffb4c21c0ca49d957d4dc3d1201177",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 105.437,
    "b": 105.437,
    "c": 51.144,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54184],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.55,1.80],
    "number_observations": 481580,
    "number_observations_unique": 30325,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.111
      },
      {
        "type": "R(meas)",
        "value": 0.114
      },
      {
        "type": "R(pim)",
        "value": 0.028
      },
      {
        "type": "I/SigI",
        "value": 23.2
      },
      {
        "type": "Completeness",
        "value": 99.2
      },
      {
        "type": "Redundancy",
        "value": 15.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.84,1.80],
      "number_observations": 21447,
      "number_observations_unique": 1744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.462
        },
        {
          "type": "R(meas)",
          "value": 0.482
        },
        {
          "type": "R(pim)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Redundancy",
          "value": 12.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.836
        }
      ]
    }
  ]

}
  

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


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