Data quality metrics extracted from 8sj9.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": "35cf1911bc5d5a6290a833125e5c7f2d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 68.504,
    "b": 218.725,
    "c": 68.572,
    "alpha": 90.00,
    "beta": 109.68,
    "gamma": 90.00
  },
  "wavelengths": [1.03000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,3.25],
    "number_observations_unique": 29281,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.143
      },
      {
        "type": "I/SigI",
        "value": 6.0
      },
      {
        "type": "Completeness",
        "value": 98.12
      },
      {
        "type": "Redundancy",
        "value": 3.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.45,3.25],
      "number_observations_unique": 2921,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.268
        },
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Completeness",
          "value": 98.35
        },
        {
          "type": "CC(1/2)",
          "value": 0.312
        }
      ]
    }
  ]

}
  

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


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