Data quality metrics extracted from 3tto.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": "980a974ab0b9e9f1647a33fe5eaabbc5",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 66.84,
    "b": 140.04,
    "c": 155.46,
    "alpha": 85.36,
    "beta": 90.92,
    "gamma": 76.85
  },
  "wavelengths": [0.93300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [51.62,3.3],
    "number_observations_unique": 80648,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.203
      },
      {
        "type": "I/SigI",
        "value": 4.1
      },
      {
        "type": "Completeness",
        "value": 97.5
      },
      {
        "type": "Redundancy",
        "value": 1.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.48,3.30],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.533
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 97.0
        }
      ]
    }
  ]

}
  

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


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