Data quality metrics extracted from 4n5b.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": "7f3822f0f9ffe212fcd2e24bd32a2d99",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 48.061,
    "b": 76.877,
    "c": 80.748,
    "alpha": 100.56,
    "beta": 100.85,
    "gamma": 107.78
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.37,2.2],
    "number_observations_unique": 51813,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 9.3
      },
      {
        "type": "Completeness",
        "value": 97.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.28,2.20],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.298
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 97.2
        },
        {
          "type": "Redundancy",
          "value": 3.85
        }
      ]
    }
  ]

}
  

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


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