Data quality metrics extracted from 1pq5.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": "b2d23c29dfaba87c59ec9f994b16178b",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 32.890,
    "b": 36.958,
    "c": 39.781,
    "alpha": 102.84,
    "beta": 104.54,
    "gamma": 102.39
  },
  "wavelengths": [0.81100],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35,0.83],
    "number_observations_unique": 146915,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 34
      },
      {
        "type": "Completeness",
        "value": 91.6
      },
      {
        "type": "Redundancy",
        "value": 2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [0.84,0.83],
      "number_observations_unique": 3215,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 7.22
        },
        {
          "type": "Completeness",
          "value": 80.6
        },
        {
          "type": "Redundancy",
          "value": 2
        }
      ]
    }
  ]

}
  

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


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