Data quality metrics extracted from 4urs.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": "e7a69cab71b850cde5db0c1c3985e237",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 37.15,
    "b": 37.14,
    "c": 62.28,
    "alpha": 95.48,
    "beta": 100.23,
    "gamma": 107.78
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.83,2.27],
    "number_observations_unique": 13630,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.14
      },
      {
        "type": "I/SigI",
        "value": 6.50
      },
      {
        "type": "Completeness",
        "value": 99.6
      },
      {
        "type": "Redundancy",
        "value": 4.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.42,2.27],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.51
        },
        {
          "type": "I/SigI",
          "value": 2.60
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 4.4
        }
      ]
    }
  ]

}
  

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


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