Data quality metrics extracted from 3isj.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": "cb359c9b9f2dad7e1451a6a963ec781e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 48.24,
    "b": 71.13,
    "c": 81.71,
    "alpha": 90.00,
    "beta": 99.68,
    "gamma": 90.00
  },
  "wavelengths": [0.93000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.26,2.2],
    "number_observations_unique": 26779,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.105
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.25,2.20],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.586
        }
      ]
    }
  ]

}
  

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


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