Data quality metrics extracted from 3guw.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": "da30f793d35458177235b78be8e703aa",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 40.069,
    "b": 72.192,
    "c": 89.163,
    "alpha": 89.87,
    "beta": 89.74,
    "gamma": 82.73
  },
  "wavelengths": [0.97893],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,3.2],
    "number_observations_unique": 32519,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 9.3
      },
      {
        "type": "Completeness",
        "value": 97.5
      },
      {
        "type": "Redundancy",
        "value": 1.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.31,3.2],
      "number_observations_unique": 3351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "I/SigI",
          "value": 2.19
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 1.9
        }
      ]
    }
  ]

}
  

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


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