Data quality metrics extracted from 6xr3.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": "619c43a979d22919516bf1bb2fe313ff",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 96.182,
    "b": 82.698,
    "c": 54.444,
    "alpha": 90.000,
    "beta": 116.988,
    "gamma": 90.000
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100,1.45],
    "number_observations": 238166,
    "number_observations_unique": 63149,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06279
      },
      {
        "type": "R(meas)",
        "value": 0.07421
      },
      {
        "type": "R(pim)",
        "value": 0.03915
      },
      {
        "type": "I/SigI",
        "value": 19.17
      },
      {
        "type": "Completeness",
        "value": 94
      },
      {
        "type": "Redundancy",
        "value": 3.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.502,1.45],
      "number_observations_unique": 24613,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.5756
        },
        {
          "type": "R(meas)",
          "value": 0.6663
        },
        {
          "type": "R(pim)",
          "value": 0.3351
        },
        {
          "type": "I/SigI",
          "value": 3.25
        },
        {
          "type": "Completeness",
          "value": 93.42
        },
        {
          "type": "Redundancy",
          "value": 3.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.788
        }
      ]
    }
  ]

}
  

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


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