Data quality metrics extracted from 4xi3.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": "c5777f6e27d28fe3e3ad9c79faacc51a",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 53.575,
    "b": 59.165,
    "c": 94.144,
    "alpha": 86.76,
    "beta": 75.36,
    "gamma": 63.03
  },
  "wavelengths": [0.98700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.49],
    "number_observations_unique": 33882,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 2
      },
      {
        "type": "Completeness",
        "value": 97.6
      },
      {
        "type": "Redundancy",
        "value": 2.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.55,2.49],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.453
        },
        {
          "type": "I/SigI",
          "value": 0.05
        },
        {
          "type": "Completeness",
          "value": 98.0
        },
        {
          "type": "Redundancy",
          "value": 1.9
        }
      ]
    }
  ]

}
  

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


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