Data quality metrics extracted from 3q3i.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": "85941be794c4717a8d5cd5a7da7290c5",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 79.701,
    "b": 93.262,
    "c": 176.705,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97943],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.450],
    "number_observations_unique": 46099,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08000
      },
      {
        "type": "Completeness",
        "value": 94.1
      },
      {
        "type": "Redundancy",
        "value": 4.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.54,2.45],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.30300
        },
        {
          "type": "Completeness",
          "value": 83.1
        },
        {
          "type": "Redundancy",
          "value": 2.50
        }
      ]
    }
  ]

}
  

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


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