Data quality metrics extracted from 9gue.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": "8d1bc27cea84a037e528d0f2e47f089a",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 167.67,
    "b": 167.67,
    "c": 51.58,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.03322],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.4,1.95],
    "number_observations_unique": 60651,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.2451
      },
      {
        "type": "R(meas)",
        "value": 0.2567
      },
      {
        "type": "R(pim)",
        "value": 0.07589
      },
      {
        "type": "I/SigI",
        "value": 10.36
      },
      {
        "type": "Completeness",
        "value": 99.98
      },
      {
        "type": "Redundancy",
        "value": 11.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.02,1.95],
      "number_observations_unique": 6001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.913
        },
        {
          "type": "R(meas)",
          "value": 2.913
        },
        {
          "type": "R(pim)",
          "value": 0.8469
        },
        {
          "type": "I/SigI",
          "value": 1.34
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 11.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.454
        }
      ]
    }
  ]

}
  

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


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