Data quality metrics extracted from 4a6n.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": "899258f3434a120c317b208b308dcd48",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 68.88,
    "b": 80.79,
    "c": 87.65,
    "alpha": 110.84,
    "beta": 89.84,
    "gamma": 93.63
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [81.897,2.300],
    "number_observations_unique": 75167,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.088
      },
      {
        "type": "I/SigI",
        "value": 9.1
      },
      {
        "type": "Completeness",
        "value": 96.0
      },
      {
        "type": "Redundancy",
        "value": 3.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.42,2.30],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.622
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 95.5
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    }
  ]

}
  

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


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