Data quality metrics extracted from 1s18.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": "3068701edb9e3715290e52bb792fdccd",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 43.163,
    "b": 52.501,
    "c": 77.925,
    "alpha": 99.44,
    "beta": 106.58,
    "gamma": 99.89
  },
  "wavelengths": [0.98000,0.97940,0.97900,0.96870],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [72.6,1.70],
    "number_observations_unique": 65632,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 14.3
      },
      {
        "type": "Completeness",
        "value": 95.1
      },
      {
        "type": "Redundancy",
        "value": 3.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.76,1.70],
      "number_observations_unique": 5489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 79.2
        },
        {
          "type": "Redundancy",
          "value": 2.3
        }
      ]
    }
  ]

}
  

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


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