Data quality metrics extracted from 14xi.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "2b0899086f4e6da82d2e91e873a8d9c8",
  "space_group_name": "P 65",
  "unit_cell": {
    "a": 88.331,
    "b": 88.331,
    "c": 178.439,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91976],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.166,2.098],
    "number_observations": 582183,
    "number_observations_unique": 45935,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.279
      },
      {
        "type": "R(meas)",
        "value": 0.291
      },
      {
        "type": "R(pim)",
        "value": 0.082
      },
      {
        "type": "I/SigI",
        "value": 8.0
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 12.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.134,2.098],
      "number_observations": 26290,
      "number_observations_unique": 2267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.836
        },
        {
          "type": "R(meas)",
          "value": 2.967
        },
        {
          "type": "R(pim)",
          "value": 0.870
        },
        {
          "type": "Redundancy",
          "value": 11.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.344
        }
      ]
    }
  ]

}
  

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


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