Data quality metrics extracted from 6su2.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": "f044149b2254ea5201d215a5f6ab1bbf",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 112.77,
    "b": 182.46,
    "c": 244.85,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.99986],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.74,3.0],
    "number_observations_unique": 50876,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1934
      },
      {
        "type": "R(meas)",
        "value": 0.2009
      },
      {
        "type": "R(pim)",
        "value": 0.05415
      },
      {
        "type": "I/SigI",
        "value": 12.18
      },
      {
        "type": "Completeness",
        "value": 99.89
      },
      {
        "type": "Redundancy",
        "value": 13.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.107,3],
      "number_observations_unique": 5019,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.616
        },
        {
          "type": "R(meas)",
          "value": 2.718
        },
        {
          "type": "R(pim)",
          "value": 0.7303
        },
        {
          "type": "I/SigI",
          "value": 0.88
        },
        {
          "type": "CC(1/2)",
          "value": 0.347
        }
      ]
    }
  ]

}
  

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


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