Data quality metrics extracted from 8fn9.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": "a9ca58fd6c23cdabb29b43c75ec232e6",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 48.325,
    "b": 75.656,
    "c": 88.322,
    "alpha": 104.410,
    "beta": 92.401,
    "gamma": 91.811
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.80],
    "number_observations_unique": 102222,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.157
      },
      {
        "type": "R(pim)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 11.7
      },
      {
        "type": "Completeness",
        "value": 91.6
      },
      {
        "type": "Redundancy",
        "value": 6.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.86,1.80],
      "number_observations_unique": 10193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.991
        },
        {
          "type": "R(pim)",
          "value": 0.517
        },
        {
          "type": "I/SigI",
          "value": 1.1
        },
        {
          "type": "Completeness",
          "value": 91.1
        },
        {
          "type": "Redundancy",
          "value": 3.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.486
        }
      ]
    }
  ]

}
  

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


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