Data quality metrics extracted from 3uu1.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": "e2e872f47eff484aeb20f812358753ad",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 78.226,
    "b": 110.962,
    "c": 80.382,
    "alpha": 90.00,
    "beta": 89.97,
    "gamma": 90.00
  },
  "wavelengths": [1.54179],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [111.0,1.82],
    "number_observations_unique": 116249,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 11.1
      },
      {
        "type": "Completeness",
        "value": 95.2
      },
      {
        "type": "Redundancy",
        "value": 4.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.92,1.82],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.482
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 73.5
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    }
  ]

}
  

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


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