Data quality metrics extracted from 1jki.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": "7ea7f9c5bf111ed9b5d9a872ac5e082f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 152.728,
    "b": 98.309,
    "c": 121.855,
    "alpha": 90.000,
    "beta": 126.093,
    "gamma": 90.000
  },
  "wavelengths": [0.97942],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.2],
    "number_observations_unique": 76517,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0820000
      },
      {
        "type": "I/SigI",
        "value": 13.9
      },
      {
        "type": "Completeness",
        "value": 89.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.3,2.2],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3040000
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 89.2
        }
      ]
    }
  ]

}
  

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


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