Data quality metrics extracted from 4xyk.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": "d9ea908ea0e20118da0b1b448553004d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 79.345,
    "b": 168.373,
    "c": 133.272,
    "alpha": 90.00,
    "beta": 103.78,
    "gamma": 90.00
  },
  "wavelengths": [0.99000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.37,3.4],
    "number_observations_unique": 39473,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.156
      },
      {
        "type": "I/SigI",
        "value": 3.7
      },
      {
        "type": "Completeness",
        "value": 84.8
      },
      {
        "type": "Redundancy",
        "value": 2.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.52,3.4],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.534
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 74.3
        },
        {
          "type": "Redundancy",
          "value": 1.9
        }
      ]
    }
  ]

}
  

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


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