Data quality metrics extracted from 9gsq.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": "988e5511e4a06036e25cd1a415b6cd0a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 112.701,
    "b": 40.937,
    "c": 100.595,
    "alpha": 90.000,
    "beta": 123.816,
    "gamma": 90.000
  },
  "wavelengths": [0.96600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [83.576,1.7],
    "number_observations_unique": 41694,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 11.1
      },
      {
        "type": "Completeness",
        "value": 99
      },
      {
        "type": "Redundancy",
        "value": 2.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.73,1.70],
      "number_observations_unique": 2186,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.63
        },
        {
          "type": "I/SigI",
          "value": 0.75
        },
        {
          "type": "Completeness",
          "value": 93
        },
        {
          "type": "Redundancy",
          "value": 2.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.736
        }
      ]
    },
    {
      "resolution_limits": [83.58,9.00],
      "number_observations_unique": 304,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 28.8
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    }
  ]

}
  

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


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