Data quality metrics extracted from 4guf.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": "6be9e814029a521c6d4fa36c4206af1b",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 36.771,
    "b": 45.552,
    "c": 81.059,
    "alpha": 93.90,
    "beta": 101.41,
    "gamma": 105.90
  },
  "wavelengths": [0.97850],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.0,1.50],
    "number_observations_unique": 74606,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 13.9
      },
      {
        "type": "Completeness",
        "value": 95.0
      },
      {
        "type": "Redundancy",
        "value": 2.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.53,1.50],
      "number_observations_unique": 3584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.434
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 90.2
        },
        {
          "type": "Redundancy",
          "value": 2.1
        }
      ]
    }
  ]

}
  

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


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