Data quality metrics extracted from 5fnd.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": "2d3645db63739f9b89222e44e3d4aae3",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 64.960,
    "b": 88.412,
    "c": 99.059,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [65.97,2.00],
    "number_observations_unique": 19011,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05
      },
      {
        "type": "I/SigI",
        "value": 11.10
      },
      {
        "type": "Completeness",
        "value": 96.7
      },
      {
        "type": "Redundancy",
        "value": 3.01
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.10,2.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.41
        },
        {
          "type": "I/SigI",
          "value": 1.34
        },
        {
          "type": "Completeness",
          "value": 90.9
        },
        {
          "type": "Redundancy",
          "value": 2.00
        }
      ]
    }
  ]

}
  

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


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