Data quality metrics extracted from 1xjj.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": "4cf0adcdeb30be9cb340bc6a2273606f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 118.07,
    "b": 123.88,
    "c": 106.30,
    "alpha": 90.0,
    "beta": 103.7,
    "gamma": 90.0
  },
  "wavelengths": [0.96400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42,1.86],
    "number_observations_unique": 124131,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 12.2
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 5.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.00,1.86],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 4.2
        }
      ]
    }
  ]

}
  

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


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