Data quality metrics extracted from 4bbq.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": "f1adf8ecd82f27819cdc71cb879ead25",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 49.024,
    "b": 30.053,
    "c": 90.824,
    "alpha": 90.00,
    "beta": 91.66,
    "gamma": 90.00
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [90.79,2.24],
    "number_observations_unique": 13091,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08
      },
      {
        "type": "I/SigI",
        "value": 16.00
      },
      {
        "type": "Completeness",
        "value": 98.7
      },
      {
        "type": "Redundancy",
        "value": 7.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.36,2.24],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.49
        },
        {
          "type": "I/SigI",
          "value": 3.80
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 7.5
        }
      ]
    }
  ]

}
  

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


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