Data quality metrics extracted from 6q3p.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": "66bdf86af52f38f0e844162127d3769f",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 19.736,
    "b": 28.076,
    "c": 48.384,
    "alpha": 86.361,
    "beta": 86.681,
    "gamma": 77.210
  },
  "wavelengths": [0.70000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27.341973967,1.03],
    "number_observations_unique": 47206,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 7.2
      },
      {
        "type": "Completeness",
        "value": 94.5
      },
      {
        "type": "Redundancy",
        "value": 1.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.05,1.03],
      "number_observations_unique": 2336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.399
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 92.5
        },
        {
          "type": "Redundancy",
          "value": 1.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.894
        }
      ]
    }
  ]

}
  

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


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