Data quality metrics extracted from 1jjk.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": "993692ca986af578b3c752f25642298f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 115.5,
    "b": 149.0,
    "c": 115.6,
    "alpha": 90.0,
    "beta": 115.3,
    "gamma": 90.0
  },
  "wavelengths": [0.97870,0.97890,0.88560],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,3.0],
    "number_observations_unique": 64921,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1400000
      },
      {
        "type": "I/SigI",
        "value": 3.1
      },
      {
        "type": "Completeness",
        "value": 92.3
      },
      {
        "type": "Redundancy",
        "value": 5.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.16,3.00],
      "number_observations_unique": 9615,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3150000
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Completeness",
          "value": 93.7
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    }
  ]

}
  

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


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