Data quality metrics extracted from 8ssy.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": "ce484ad306a00450f3478593b3ba272b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 58.907,
    "b": 83.473,
    "c": 95.696,
    "alpha": 90.00,
    "beta": 91.69,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100.0,1.80],
    "number_observations_unique": 85843,
    "quality_factors": [
      {
        "type": "R(pim)",
        "value": 0.020
      },
      {
        "type": "I/SigI",
        "value": 36.0
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 13.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.86,1.80],
      "number_observations_unique": 8588,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.132
        },
        {
          "type": "CC(1/2)",
          "value": 0.920
        }
      ]
    }
  ]

}
  

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


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