Data quality metrics extracted from 3ntk.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": "8995398f6fc8210886b6537cd5c2c747",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 104.145,
    "b": 47.262,
    "c": 85.404,
    "alpha": 90.00,
    "beta": 106.24,
    "gamma": 90.00
  },
  "wavelengths": [1.08090,0.97900,0.97920,0.96000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.8],
    "number_observations_unique": 35907,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "Completeness",
        "value": 96.2
      },
      {
        "type": "Redundancy",
        "value": 3.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.86,1.80],
      "number_observations_unique": 2970,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 80.3
        },
        {
          "type": "Redundancy",
          "value": 2.5
        }
      ]
    }
  ]

}
  

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


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