Data quality metrics extracted from 9bsa.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": "90675bd3d637dbbb27b691ded28c30f5",
  "space_group_name": "I 1 2 1",
  "unit_cell": {
    "a": 51.763,
    "b": 81.867,
    "c": 90.358,
    "alpha": 90.00,
    "beta": 96.34,
    "gamma": 90.00
  },
  "wavelengths": [1.54301],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [24.33,1.7],
    "number_observations_unique": 34545,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06485
      },
      {
        "type": "R(meas)",
        "value": 0.07022
      },
      {
        "type": "R(pim)",
        "value": 0.02613
      },
      {
        "type": "I/SigI",
        "value": 14.95
      },
      {
        "type": "Completeness",
        "value": 82.63
      },
      {
        "type": "Redundancy",
        "value": 5.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.761,1.7],
      "number_observations_unique": 2785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.5061
        },
        {
          "type": "R(meas)",
          "value": 0.6046
        },
        {
          "type": "R(pim)",
          "value": 0.322
        },
        {
          "type": "I/SigI",
          "value": 2.29
        },
        {
          "type": "CC(1/2)",
          "value": 0.831
        }
      ]
    }
  ]

}
  

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


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