Data quality metrics extracted from 4dwv.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": "7f2b14d7dc8c98258d23d9ed4b0f25ae",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 44.29,
    "b": 51.44,
    "c": 92.49,
    "alpha": 91.72,
    "beta": 103.09,
    "gamma": 110.11
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,1.14],
    "number_observations_unique": 253394,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.065
      },
      {
        "type": "I/SigI",
        "value": 12.9
      },
      {
        "type": "Completeness",
        "value": 93.7
      },
      {
        "type": "Redundancy",
        "value": 4.75
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.18,1.14],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 84.5
        },
        {
          "type": "Redundancy",
          "value": 3.74
        }
      ]
    }
  ]

}
  

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


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