Data quality metrics extracted from 4trj.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": "d85944e71abf9df882193797f9dc910e",
  "space_group_name": "P 62 2 2",
  "unit_cell": {
    "a": 97.551,
    "b": 97.551,
    "c": 140.346,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.11590],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [54.000,1.730],
    "number_observations_unique": 41790,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.11000
      },
      {
        "type": "I/SigI",
        "value": 6.8000
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 3.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.84,1.73],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.33
        },
        {
          "type": "I/SigI",
          "value": 2.40
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    }
  ]

}
  

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


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