Data quality metrics extracted from 4n4s.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": "873588a3282d2b03ef639a5e6cd16faa",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 46.09,
    "b": 57.63,
    "c": 68.00,
    "alpha": 86.57,
    "beta": 88.98,
    "gamma": 81.05
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [67.88,2.2],
    "number_observations_unique": 27949,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.109
      },
      {
        "type": "I/SigI",
        "value": 4.2
      },
      {
        "type": "Completeness",
        "value": 79.8
      },
      {
        "type": "Redundancy",
        "value": 1.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.32,2.2],
      "number_observations_unique": 4179,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.286
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 82.1
        },
        {
          "type": "Redundancy",
          "value": 1.8
        }
      ]
    }
  ]

}
  

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


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