Data quality metrics extracted from 5fqd.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": "e8dec4c84634e10d3e3216c53c1302a2",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 87.97,
    "b": 109.93,
    "c": 112.40,
    "alpha": 106.02,
    "beta": 93.19,
    "gamma": 101.63
  },
  "wavelengths": [1.28161],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [65.30,2.45],
    "number_observations_unique": 140745,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08
      },
      {
        "type": "I/SigI",
        "value": 8.70
      },
      {
        "type": "Completeness",
        "value": 97.3
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.58,2.45],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.50
        },
        {
          "type": "I/SigI",
          "value": 0.80
        },
        {
          "type": "Completeness",
          "value": 96.5
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    }
  ]

}
  

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


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