Data quality metrics extracted from 5a3j.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": "b01b03e425072bbefadf21f6381cfc6b",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 82.87,
    "b": 121.01,
    "c": 122.94,
    "alpha": 66.73,
    "beta": 79.10,
    "gamma": 79.99
  },
  "wavelengths": [0.97969],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.21,2.78],
    "number_observations_unique": 102756,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.14
      },
      {
        "type": "I/SigI",
        "value": 6.08
      },
      {
        "type": "Completeness",
        "value": 94.8
      },
      {
        "type": "Redundancy",
        "value": 1.82
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.94,2.78],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.75
        },
        {
          "type": "I/SigI",
          "value": 1.11
        },
        {
          "type": "Completeness",
          "value": 87.0
        },
        {
          "type": "Redundancy",
          "value": 1.78
        }
      ]
    }
  ]

}
  

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


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