Data quality metrics extracted from 3bss.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": "cf1ec14551fa03e9a39cece24e0c97b8",
  "space_group_name": "P 43 3 2",
  "unit_cell": {
    "a": 162.338,
    "b": 162.338,
    "c": 162.338,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,2.300],
    "number_observations_unique": 33079,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.110
      },
      {
        "type": "I/SigI",
        "value": 5.800
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 30.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.38,2.30],
      "number_observations_unique": 3231,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.607
        },
        {
          "type": "I/SigI",
          "value": 29.43
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 30.80
        }
      ]
    }
  ]

}
  

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


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