Data quality metrics extracted from 4xy5.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": "f18491dbfae3e1c150a86898452a78fb",
  "space_group_name": "I 1 2 1",
  "unit_cell": {
    "a": 45.006,
    "b": 45.594,
    "c": 112.368,
    "alpha": 90.00,
    "beta": 94.69,
    "gamma": 90.00
  },
  "wavelengths": [0.91960],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [31.98,1.8],
    "number_observations_unique": 20838,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 21.6
      },
      {
        "type": "Completeness",
        "value": 97.4
      },
      {
        "type": "Redundancy",
        "value": 4.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.84,1.8],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 11.6
        },
        {
          "type": "Completeness",
          "value": 97.4
        },
        {
          "type": "Redundancy",
          "value": 4.6
        }
      ]
    }
  ]

}
  

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


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