Data quality metrics extracted from 1pup.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": "e5a5efd9cae058ebc5da10233f70c28c",
  "space_group_name": "P -1",
  "unit_cell": {
    "a": 17.97,
    "b": 26.92,
    "c": 33.78,
    "alpha": 88.2,
    "beta": 79.4,
    "gamma": 82.5
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [25.000,1.700],
    "number_observations_unique": 5222,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0320000
      },
      {
        "type": "I/SigI",
        "value": 13.100
      },
      {
        "type": "Completeness",
        "value": 77.000
      },
      {
        "type": "Redundancy",
        "value": 1.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.700],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0580000
        },
        {
          "type": "I/SigI",
          "value": 7.300
        },
        {
          "type": "Completeness",
          "value": 37.00
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    }
  ]

}
  

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


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