Data quality metrics extracted from 3fnl.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": "07a9d4c3a503ca4da111cfa6c5472055",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 54.479,
    "b": 80.632,
    "c": 78.121,
    "alpha": 90.00,
    "beta": 102.75,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,2.48],
    "number_observations_unique": 22068,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.114
      },
      {
        "type": "I/SigI",
        "value": 5.8
      },
      {
        "type": "Completeness",
        "value": 92.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.57,2.48],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.371
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 91.2
        }
      ]
    }
  ]

}
  

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


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