Data quality metrics extracted from 9tol.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": "1ca6be986c56c4c56b275945bc0c51c7",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 45.221,
    "b": 45.777,
    "c": 118.495,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.30420],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [59.25,1.55],
    "number_observations_unique": 36567,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 2.682
      },
      {
        "type": "Completeness",
        "value": 99.99
      },
      {
        "type": "Redundancy",
        "value": 26.47
      },
      {
        "type": "CC(1/2)",
        "value": 0.927
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.5767,1.55],
      "number_observations_unique": 1817,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 0.929
        },
        {
          "type": "Completeness",
          "value": 99.94
        },
        {
          "type": "Redundancy",
          "value": 14.38
        },
        {
          "type": "CC(1/2)",
          "value": 0.377
        }
      ]
    }
  ]

}
  

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


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