Data quality metrics extracted from 6sut.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": "3a2a9d4231e3a7dce68b894e626a1ea6",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 43.080,
    "b": 53.570,
    "c": 122.669,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91100],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [53.57,1.2],
    "number_observations_unique": 87793,
    "quality_factors": [
      {
        "type": "R(pim)",
        "value": 0.034
      },
      {
        "type": "I/SigI",
        "value": 11.7
      },
      {
        "type": "Completeness",
        "value": 98.1
      },
      {
        "type": "Redundancy",
        "value": 10.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.22,1.2],
      "number_observations_unique": 4367,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.426
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 96.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.623
        }
      ]
    }
  ]

}
  

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


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