Data quality metrics extracted from 9nzc.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "ecddd1dac73e31307f9512bc20dd6d42",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 107.329,
    "b": 107.329,
    "c": 119.587,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.95,3.5],
    "number_observations_unique": 9283,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 17.4
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 12.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.83,3.5],
      "number_observations_unique": 2169,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.936
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "CC(1/2)",
          "value": 0.520
        }
      ]
    }
  ]

}
  

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


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