Data quality metrics extracted from 4fir.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": "cd478924d4d18f1d5dcb2d1bbd846c35",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 59.165,
    "b": 179.065,
    "c": 109.359,
    "alpha": 90.00,
    "beta": 102.53,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,3.100],
    "number_observations_unique": 39532,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06600
      },
      {
        "type": "Completeness",
        "value": 98.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.15,3.10],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.23000
        },
        {
          "type": "Completeness",
          "value": 85.5
        }
      ]
    }
  ]

}
  

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


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