Data quality metrics extracted from 3njn.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": "790b3502ef9a11b010b54920e204cda9",
  "space_group_name": "H 3 2",
  "unit_cell": {
    "a": 72.351,
    "b": 72.351,
    "c": 256.008,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [23.3,1.250],
    "number_observations_unique": 64712,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 14.4
      },
      {
        "type": "Completeness",
        "value": 90.500
      },
      {
        "type": "Redundancy",
        "value": 11.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.27,1.25],
      "number_observations_unique": 1892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.507
        },
        {
          "type": "I/SigI",
          "value": 2.19
        },
        {
          "type": "Completeness",
          "value": 53.70
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    }
  ]

}
  

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


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