Data quality metrics extracted from 3spe.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": "607eaddd4a192842387b4739768e8a45",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 70.892,
    "b": 156.715,
    "c": 61.003,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97948,0.97962,0.94949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,2.3996],
    "number_observations_unique": 26951,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "Completeness",
        "value": 98.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.49,2.3996],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.646
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [30.0,5.16],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 99.5
        }
      ]
    }
  ]

}
  

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


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