Data quality metrics extracted from 6je2.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": "3e509397efb0f14a97d6a587f8c25688",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 44.312,
    "b": 57.185,
    "c": 64.705,
    "alpha": 74.04,
    "beta": 80.74,
    "gamma": 68.78
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [62.07,1.22],
    "number_observations_unique": 155347,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 15.69
      },
      {
        "type": "Completeness",
        "value": 91.87
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.264,1.22],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.394
        },
        {
          "type": "I/SigI",
          "value": 2.75
        },
        {
          "type": "Completeness",
          "value": 91.06
        },
        {
          "type": "Redundancy",
          "value": 3.1
        }
      ]
    }
  ]

}
  

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


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