Data quality metrics extracted from 4aed.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": "36e0c689f26b4c7466f4dee3e8423968",
  "space_group_name": "I 21 21 21",
  "unit_cell": {
    "a": 600.2,
    "b": 610.6,
    "c": 851.8,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,3.80],
    "number_observations_unique": 459113,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.24
      },
      {
        "type": "I/SigI",
        "value": 2.41
      },
      {
        "type": "Completeness",
        "value": 31.7
      },
      {
        "type": "Redundancy",
        "value": 1.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.97,3.80],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.79
        },
        {
          "type": "I/SigI",
          "value": 1.19
        },
        {
          "type": "Completeness",
          "value": 11.5
        },
        {
          "type": "Redundancy",
          "value": 1.1
        }
      ]
    }
  ]

}
  

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


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