Data quality metrics extracted from 5urs.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": "aae3545a448c1056749848dd075fb815",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 85.345,
    "b": 89.581,
    "c": 104.158,
    "alpha": 98.71,
    "beta": 89.82,
    "gamma": 96.69
  },
  "wavelengths": [0.97919],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.39],
    "number_observations_unique": 117410,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 10.5
      },
      {
        "type": "Completeness",
        "value": 97.8
      },
      {
        "type": "Redundancy",
        "value": 2.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.43,2.39],
      "number_observations_unique": 4523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.550
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 74.8
        },
        {
          "type": "Redundancy",
          "value": 1.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.620
        }
      ]
    }
  ]

}
  

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


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