Data quality metrics extracted from 3fe5.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": "740640a936f5ec4645dd9ed0203acc21",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 40.25,
    "b": 42.52,
    "c": 46.48,
    "alpha": 91.7,
    "beta": 113.3,
    "gamma": 107.7
  },
  "wavelengths": [1.20000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.07,2.51],
    "number_observations_unique": 8486,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.030
      },
      {
        "type": "I/SigI",
        "value": 17.2
      },
      {
        "type": "Completeness",
        "value": 89.7
      },
      {
        "type": "Redundancy",
        "value": 2.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.58,2.51],
      "number_observations_unique": 183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 60.0
        },
        {
          "type": "Redundancy",
          "value": 2.0
        }
      ]
    }
  ]

}
  

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


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