Data quality metrics extracted from 5dds.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": "3cd28a6ee04fb9cb473c207a62de1bdb",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 84.078,
    "b": 84.210,
    "c": 88.949,
    "alpha": 106.71,
    "beta": 109.16,
    "gamma": 95.03
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [69.92,2.60],
    "number_observations_unique": 61697,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.136
      },
      {
        "type": "I/SigI",
        "value": 7.4
      },
      {
        "type": "Completeness",
        "value": 92.8
      },
      {
        "type": "Redundancy",
        "value": 3.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.66,2.60],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.547
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 89.5
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    }
  ]

}
  

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


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