Data quality metrics extracted from 3qj3.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": "6ebf5b98f74f5c6bd3131a2d792e0028",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 51.669,
    "b": 52.370,
    "c": 59.716,
    "alpha": 91.28,
    "beta": 91.55,
    "gamma": 109.59
  },
  "wavelengths": [1.46000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.0,1.85],
    "number_observations_unique": 44108,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 18.2
      },
      {
        "type": "Completeness",
        "value": 87.7
      },
      {
        "type": "Redundancy",
        "value": 3.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.92,1.85],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.318
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 10
        },
        {
          "type": "Redundancy",
          "value": 2.5
        }
      ]
    }
  ]

}
  

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


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