Data quality metrics extracted from 3s90.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": "7850a06b361054e9ae602c588b0ef475",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 48.83,
    "b": 61.18,
    "c": 71.42,
    "alpha": 83.27,
    "beta": 79.05,
    "gamma": 69.79
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [70.01,1.97],
    "number_observations_unique": 51772,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 14.2
      },
      {
        "type": "Completeness",
        "value": 96.7
      },
      {
        "type": "Redundancy",
        "value": 2.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.980,1.973],
      "number_observations_unique": 510,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.533
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 95.9
        },
        {
          "type": "Redundancy",
          "value": 2.9
        }
      ]
    }
  ]

}
  

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


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