Data quality metrics extracted from 6sqs.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": "38131c9e3e23d9a701c0a72112771af0",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 54.593,
    "b": 56.438,
    "c": 60.742,
    "alpha": 66.44,
    "beta": 69.44,
    "gamma": 89.10
  },
  "wavelengths": [0.91600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.2,1.83],
    "number_observations_unique": 49057,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 10.2
      },
      {
        "type": "Completeness",
        "value": 95.8
      },
      {
        "type": "Redundancy",
        "value": 1.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.88,1.83],
      "number_observations_unique": 3293,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.539
        }
      ]
    }
  ]

}
  

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


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