Data quality metrics extracted from 3raq.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": "eec0d6437d2a239afa7c84efa64c3cc2",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 52.194,
    "b": 62.077,
    "c": 91.459,
    "alpha": 98.97,
    "beta": 103.82,
    "gamma": 93.72
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20,2.25],
    "number_observations_unique": 51859,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "Completeness",
        "value": 98.4
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.31,2.25],
      "number_observations_unique": 3622,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 2
        },
        {
          "type": "Completeness",
          "value": 96.8
        },
        {
          "type": "Redundancy",
          "value": 2.8
        }
      ]
    }
  ]

}
  

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


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