Data quality metrics extracted from 3aaj.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": "504ee0d4bf7ce38a7eb3a5648afa05f7",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.580,
    "b": 78.940,
    "c": 60.333,
    "alpha": 90.00,
    "beta": 104.58,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.4],
    "number_observations_unique": 15185,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 15.5
      },
      {
        "type": "Completeness",
        "value": 97.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.49,2.40],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 95.1
        }
      ]
    }
  ]

}
  

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


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