Data quality metrics extracted from 3cq9.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": "3e8a9f1e33f05ee270245b01aa6ad353",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 50.784,
    "b": 194.031,
    "c": 52.093,
    "alpha": 90.00,
    "beta": 115.34,
    "gamma": 90.00
  },
  "wavelengths": [0.97885,0.97938,0.96785],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.20],
    "number_observations_unique": 88438,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 32.9
      },
      {
        "type": "Completeness",
        "value": 95.1
      },
      {
        "type": "Redundancy",
        "value": 3.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.28,2.20],
      "number_observations_unique": 9348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 19.3
        },
        {
          "type": "Completeness",
          "value": 79.7
        },
        {
          "type": "Redundancy",
          "value": 2.7
        }
      ]
    }
  ]

}
  

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


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