Data quality metrics extracted from 9soh.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": "754bc5d4f4ffe83a5174ded0c586a90d",
  "space_group_name": "F 41 3 2",
  "unit_cell": {
    "a": 359.825,
    "b": 359.825,
    "c": 359.825,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.084,3.545],
    "number_observations_unique": 21897,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.282
      },
      {
        "type": "R(meas)",
        "value": 0.283
      },
      {
        "type": "R(pim)",
        "value": 0.023
      },
      {
        "type": "I/SigI",
        "value": 27.3
      },
      {
        "type": "Completeness",
        "value": 95.4
      },
      {
        "type": "Redundancy",
        "value": 158.5
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.774,3.545],
      "number_observations_unique": 1288,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.684
        },
        {
          "type": "R(meas)",
          "value": 4.698
        },
        {
          "type": "R(pim)",
          "value": 0.368
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 53.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.331
        }
      ]
    }
  ]

}
  

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


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