Data quality metrics extracted from 9sue.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": "f2e239e6abe560491e4ee9a8a4df2795",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 103.747,
    "b": 79.859,
    "c": 68.567,
    "alpha": 90.000,
    "beta": 130.474,
    "gamma": 90.000
  },
  "wavelengths": [0.92820],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [52.02,1.42],
    "number_observations_unique": 78799,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.02781
      },
      {
        "type": "R(meas)",
        "value": 0.03933
      },
      {
        "type": "R(pim)",
        "value": 0.02781
      },
      {
        "type": "I/SigI",
        "value": 17.16
      },
      {
        "type": "Completeness",
        "value": 98.65
      },
      {
        "type": "Redundancy",
        "value": 1.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.472,1.421],
      "number_observations_unique": 7572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3267
        },
        {
          "type": "R(meas)",
          "value": 0.4621
        },
        {
          "type": "R(pim)",
          "value": 0.3267
        },
        {
          "type": "I/SigI",
          "value": 2.11
        },
        {
          "type": "Completeness",
          "value": 95.51
        },
        {
          "type": "Redundancy",
          "value": 1.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.743
        }
      ]
    }
  ]

}
  

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


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