Data quality metrics extracted from 5dnl.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": "51b02b073bae9cc2a5c4d54a674e84ac",
  "space_group_name": "I 4 2 2",
  "unit_cell": {
    "a": 141.27,
    "b": 141.27,
    "c": 137.41,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.25,1.53],
    "number_observations_unique": 103816,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.080
      },
      {
        "type": "I/SigI",
        "value": 18.1
      },
      {
        "type": "Completeness",
        "value": 100.00
      },
      {
        "type": "Redundancy",
        "value": 13.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.57,1.53],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.688
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.2
        }
      ]
    }
  ]

}
  

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


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