Data quality metrics extracted from 6whq.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": "8dc0f362295e8d3f90220243429918aa",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 92.442,
    "b": 97.301,
    "c": 138.637,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97648],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.65,2.35],
    "number_observations_unique": 52747,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.185
      },
      {
        "type": "I/SigI",
        "value": 10.0
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 7.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.42,2.35],
      "number_observations_unique": 4539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.652
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 7.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.574
        }
      ]
    }
  ]

}
  

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


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