Data quality metrics extracted from 5jnl.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": "36173951d0be0061fcc6873fdcbbcd92",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 51.473,
    "b": 56.035,
    "c": 86.041,
    "alpha": 103.10,
    "beta": 102.89,
    "gamma": 100.90
  },
  "wavelengths": [0.97239],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.55,1.60],
    "number_observations_unique": 109929,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 10.1
      },
      {
        "type": "Completeness",
        "value": 94.3
      },
      {
        "type": "Redundancy",
        "value": 3.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.69,1.60],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.8
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 92.7
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    }
  ]

}
  

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


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