Data quality metrics extracted from 9s22.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": "998344bef01811ba6346aa17d5980482",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 102.614,
    "b": 47.457,
    "c": 74.795,
    "alpha": 90.0,
    "beta": 108.0,
    "gamma": 90.0
  },
  "wavelengths": [0.87310],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [71.14,1.95],
    "number_observations": 77177,
    "number_observations_unique": 23415,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.083
      },
      {
        "type": "R(meas)",
        "value": 0.100
      },
      {
        "type": "R(pim)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 8.5
      },
      {
        "type": "Completeness",
        "value": 93.0
      },
      {
        "type": "Redundancy",
        "value": 3.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.00,1.95],
      "number_observations": 5949,
      "number_observations_unique": 1740,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.161
        },
        {
          "type": "R(meas)",
          "value": 1.377
        },
        {
          "type": "R(pim)",
          "value": 0.733
        },
        {
          "type": "I/SigI",
          "value": 1.1
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.511
        }
      ]
    }
  ]

}
  

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


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