Data quality metrics extracted from 4pum.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": "6693a5d52425dd1eb89893100403344f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 89.69,
    "b": 64.66,
    "c": 70.77,
    "alpha": 90.00,
    "beta": 93.08,
    "gamma": 90.00
  },
  "wavelengths": [1.23953],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [80,1.93],
    "number_observations_unique": 30236,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 21.6
      },
      {
        "type": "Completeness",
        "value": 99.0
      },
      {
        "type": "Redundancy",
        "value": 4.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.98,1.93],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.505
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 4.6
        }
      ]
    }
  ]

}
  

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


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