Data quality metrics extracted from 6q0u.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": "b0fa61dc18f7dc157b96add1f5e87eab",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 34.59,
    "b": 38.09,
    "c": 38.45,
    "alpha": 83.04,
    "beta": 74.99,
    "gamma": 63.66
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.14,1.89],
    "number_observations_unique": 12494,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 10.4
      },
      {
        "type": "Completeness",
        "value": 91.1
      },
      {
        "type": "Redundancy",
        "value": 2.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.99,1.89],
      "number_observations_unique": 4051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 73.2
        },
        {
          "type": "Redundancy",
          "value": 2.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    }
  ]

}
  

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


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