Data quality metrics extracted from 3rq9.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": "9435dcccf36ddc12829bc2b83d4c781c",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 27.807,
    "b": 34.063,
    "c": 37.650,
    "alpha": 110.48,
    "beta": 95.94,
    "gamma": 95.82
  },
  "wavelengths": [0.97920,0.90750],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,0.99],
    "number_observations_unique": 60521,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.035
      },
      {
        "type": "I/SigI",
        "value": 31.2
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 3.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.01,0.99],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 45.0
        },
        {
          "type": "Redundancy",
          "value": 2.4
        }
      ]
    }
  ]

}
  

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


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