Data quality metrics extracted from 4by1.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": "fc7a148c77372f58b697634959e0778a",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 222.24,
    "b": 391.58,
    "c": 281.02,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91887],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.95,3.60],
    "number_observations_unique": 141065,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.21
      },
      {
        "type": "I/SigI",
        "value": 9.95
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 7.62
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.69,3.60],
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 1.57
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.61
        }
      ]
    }
  ]

}
  

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


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