Data quality metrics extracted from 3aen.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": "f5cb6bdae02f865f64776262b72c8626",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 99.156,
    "b": 85.428,
    "c": 114.746,
    "alpha": 90.0,
    "beta": 101.9,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.0],
    "number_observations_unique": 123826,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 14.130
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 3.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.18,2.10],
      "number_observations_unique": 10473,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.368
        },
        {
          "type": "I/SigI",
          "value": 2.621
        },
        {
          "type": "Completeness",
          "value": 95.80
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    }
  ]

}
  

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


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