Data quality metrics extracted from 3pki.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": "7bf99e1a85c6c8bfeee9eed14d447224",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 77.367,
    "b": 90.200,
    "c": 90.180,
    "alpha": 118.09,
    "beta": 91.39,
    "gamma": 115.80
  },
  "wavelengths": [0.97945],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.03],
    "number_observations_unique": 118501,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.119
      },
      {
        "type": "I/SigI",
        "value": 14.6
      },
      {
        "type": "Completeness",
        "value": 98.2
      },
      {
        "type": "Redundancy",
        "value": 4.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.03],
      "number_observations_unique": 5734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.956
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 97.0
        },
        {
          "type": "Redundancy",
          "value": 4.1
        }
      ]
    }
  ]

}
  

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


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