Data quality metrics extracted from 11ue.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": "71c105a443f1bb61f85a6ecd9704a1a2",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 97.400,
    "b": 97.400,
    "c": 101.687,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [84.351,2.316],
    "number_observations_unique": 24715,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.136
      },
      {
        "type": "R(meas)",
        "value": 0.144
      },
      {
        "type": "R(pim)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 9.283
      },
      {
        "type": "Completeness",
        "value": 99.97
      },
      {
        "type": "Redundancy",
        "value": 10.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.9944
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.356,2.316],
      "number_observations_unique": 1197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.098
        },
        {
          "type": "R(meas)",
          "value": 1.156
        },
        {
          "type": "R(pim)",
          "value": 0.360
        },
        {
          "type": "I/SigI",
          "value": 2.088
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 10.21
        },
        {
          "type": "CC(1/2)",
          "value": 0.9075
        }
      ]
    }
  ]

}
  

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


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