Data quality metrics extracted from 3fms.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": "3b9ce0c702bf2753a4df7cdc856c7a49",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 85.188,
    "b": 71.718,
    "c": 43.323,
    "alpha": 90.00,
    "beta": 104.59,
    "gamma": 90.00
  },
  "wavelengths": [0.97960,0.95370,0.97980],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.0,2.20],
    "number_observations_unique": 12695,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 46.3
      },
      {
        "type": "Completeness",
        "value": 98.4
      },
      {
        "type": "Redundancy",
        "value": 7.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.28,2.20],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 88.3
        }
      ]
    }
  ]

}
  

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


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