Data quality metrics extracted from 3orx.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": "c9082b164d8cbdd7ec04edbf9a5a625c",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 40.289,
    "b": 115.870,
    "c": 145.718,
    "alpha": 91.76,
    "beta": 89.99,
    "gamma": 95.41
  },
  "wavelengths": [1.11589],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.20],
    "number_observations_unique": 128125,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 12.765
      },
      {
        "type": "Completeness",
        "value": 97.2
      },
      {
        "type": "Redundancy",
        "value": 1.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.28,2.20],
      "number_observations_unique": 12662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "I/SigI",
          "value": 2.761
        },
        {
          "type": "Completeness",
          "value": 96.2
        },
        {
          "type": "Redundancy",
          "value": 1.8
        }
      ]
    }
  ]

}
  

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


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