Data quality metrics extracted from 3tso.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": "11c37c4aaa30f9d536f1a2bfbba82c52",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 43.31,
    "b": 64.21,
    "c": 65.94,
    "alpha": 113.25,
    "beta": 107.24,
    "gamma": 99.46
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.0,1.8],
    "number_observations_unique": 50863,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 93.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.9,1.8],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.411
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 78.1
        },
        {
          "type": "Redundancy",
          "value": 2.1
        }
      ]
    }
  ]

}
  

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


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