Data quality metrics extracted from 3gbb.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": "14ab339ec8128b2d54b763ea6f5fbb86",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 44.90,
    "b": 45.12,
    "c": 66.98,
    "alpha": 100.89,
    "beta": 92.31,
    "gamma": 94.65
  },
  "wavelengths": [1.04300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [65.668,2.100],
    "number_observations_unique": 28932,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "I/SigI",
        "value": 8.511
      },
      {
        "type": "Completeness",
        "value": 96.400
      },
      {
        "type": "Redundancy",
        "value": 2.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.21,2.10],
      "number_observations": 9087,
      "number_observations_unique": 4160,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 94.50
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    }
  ]

}
  

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


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