Data quality metrics extracted from 6ter.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": "0e320d62a1e4726bb967ca75d5b258f7",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 52.320,
    "b": 164.929,
    "c": 113.630,
    "alpha": 90.00,
    "beta": 94.97,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [82.6,1.68],
    "number_observations_unique": 205822,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.108
      },
      {
        "type": "I/SigI",
        "value": 4.9
      },
      {
        "type": "Completeness",
        "value": 94.7
      },
      {
        "type": "Redundancy",
        "value": 3.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.71,1.68],
      "number_observations_unique": 10162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.553
        }
      ]
    }
  ]

}
  

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


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