Data quality metrics extracted from 2puy.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": "278f4b53870b30a9e42a63e7e600f3ea",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 79.511,
    "b": 25.386,
    "c": 62.282,
    "alpha": 90.00,
    "beta": 96.93,
    "gamma": 90.00
  },
  "wavelengths": [0.97917,1.28295,1.28341],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40,1.43],
    "number_observations_unique": 23287,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 16.0
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 5.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.47,1.43],
      "number_observations_unique": 2295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 8.5
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 5.2
        }
      ]
    }
  ]

}
  

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


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