Data quality metrics extracted from 3qay.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": "f1a8c5ab07bb63885d295c183df4bc61",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 36.507,
    "b": 69.737,
    "c": 78.818,
    "alpha": 101.72,
    "beta": 102.00,
    "gamma": 105.24
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,1.87],
    "number_observations_unique": 50589,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.137
      },
      {
        "type": "I/SigI",
        "value": 8.9
      },
      {
        "type": "Completeness",
        "value": 88.3
      },
      {
        "type": "Redundancy",
        "value": 1.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.90,1.87],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.31
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 69.8
        },
        {
          "type": "Redundancy",
          "value": 1.5
        }
      ]
    }
  ]

}
  

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


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