Data quality metrics extracted from 9ncu.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": "cbb7d9f2f4fcacc671ea1630b538af8a",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 275.598,
    "b": 275.598,
    "c": 438.756,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,3.17],
    "number_observations_unique": 401073,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.170
      },
      {
        "type": "R(pim)",
        "value": 0.102
      },
      {
        "type": "I/SigI",
        "value": 5.3
      },
      {
        "type": "Completeness",
        "value": 99.4
      },
      {
        "type": "Redundancy",
        "value": 1.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.935
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.22,3.17],
      "number_observations_unique": 20272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.550
        },
        {
          "type": "R(pim)",
          "value": 0.275
        },
        {
          "type": "CC(1/2)",
          "value": 0.686
        }
      ]
    }
  ]

}
  

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


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