Data quality metrics extracted from 6si9.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": "0c5d6ed40a5a9a7f8c6826030f412bf8",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 72.731,
    "b": 50.057,
    "c": 88.694,
    "alpha": 90.000,
    "beta": 111.709,
    "gamma": 90.000
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.2,1.9],
    "number_observations_unique": 22836,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05504
      },
      {
        "type": "R(meas)",
        "value": 0.07784
      },
      {
        "type": "R(pim)",
        "value": 0.0054
      },
      {
        "type": "I/SigI",
        "value": 7.52
      },
      {
        "type": "Completeness",
        "value": 96.79
      },
      {
        "type": "Redundancy",
        "value": 1.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.968,1.9],
      "number_observations_unique": 2265,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4172
        },
        {
          "type": "R(meas)",
          "value": 0.59
        },
        {
          "type": "R(pim)",
          "value": 0.4172
        },
        {
          "type": "I/SigI",
          "value": 1.45
        },
        {
          "type": "CC(1/2)",
          "value": 0.804
        }
      ]
    }
  ]

}
  

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


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