Data quality metrics extracted from 1jb3.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": "93f7c7751c71d0b4f8c24af23eaf1e8c",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 76.13,
    "b": 49.46,
    "c": 53.28,
    "alpha": 90.0,
    "beta": 116.4,
    "gamma": 90.0
  },
  "wavelengths": [0.95000,0.97842,0.97928,1.20000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.0,1.60],
    "number_observations_unique": 22609,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0580000
      },
      {
        "type": "I/SigI",
        "value": 5.0
      },
      {
        "type": "Completeness",
        "value": 94.3
      },
      {
        "type": "Redundancy",
        "value": 2.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.66,1.60],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2830000
        },
        {
          "type": "I/SigI",
          "value": 5.0
        }
      ]
    }
  ]

}
  

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


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