Data quality metrics extracted from 3puf.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": "99af6adc8cdb0bb622ca71c47f086074",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 90.068,
    "b": 108.366,
    "c": 114.264,
    "alpha": 105.90,
    "beta": 103.71,
    "gamma": 111.42
  },
  "wavelengths": [0.87260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,3.1],
    "number_observations_unique": 63130,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "Completeness",
        "value": 97.1
      },
      {
        "type": "Redundancy",
        "value": 2.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.15,3.1],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.411
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 87.6
        },
        {
          "type": "Redundancy",
          "value": 2.3
        }
      ]
    }
  ]

}
  

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


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