Data quality metrics extracted from 3q1q.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": "f1e8a08ed7489ea6d0a5c6cbd57c7f09",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 169.29,
    "b": 169.29,
    "c": 184.99,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,3.800],
    "number_observations_unique": 27116,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07900
      },
      {
        "type": "I/SigI",
        "value": 12.2000
      },
      {
        "type": "Completeness",
        "value": 88.5
      },
      {
        "type": "Redundancy",
        "value": 5.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.97,3.80],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.35900
        },
        {
          "type": "I/SigI",
          "value": 3.200
        },
        {
          "type": "Completeness",
          "value": 22.3
        },
        {
          "type": "Redundancy",
          "value": 4.50
        }
      ]
    }
  ]

}
  

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


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