Data quality metrics extracted from 1njk.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": "d22fcdc8b605d217a83202ec7639a9a3",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 90.134,
    "b": 90.134,
    "c": 83.373,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97919,0.97932,0.94644],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.35,1.9],
    "number_observations_unique": 58773,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.079
      },
      {
        "type": "I/SigI",
        "value": 8.2
      },
      {
        "type": "Completeness",
        "value": 98.5
      },
      {
        "type": "Redundancy",
        "value": 7.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.97,1.9],
      "number_observations_unique": 5181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.543
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 87.0
        },
        {
          "type": "Redundancy",
          "value": 5.5
        }
      ]
    }
  ]

}
  

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


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