Data quality metrics extracted from 3ds5.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": "a2a5b2d2ec37641432da35c02e2d77e1",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 51.359,
    "b": 51.321,
    "c": 51.358,
    "alpha": 109.20,
    "beta": 109.63,
    "gamma": 109.55
  },
  "wavelengths": [1.04400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42,2.4],
    "number_observations_unique": 13571,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.025
      },
      {
        "type": "I/SigI",
        "value": 36.4
      },
      {
        "type": "Completeness",
        "value": 86.3
      },
      {
        "type": "Redundancy",
        "value": 3.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.49,2.4],
      "number_observations_unique": 692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 43.6
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    }
  ]

}
  

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


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