Data quality metrics extracted from 1pq8.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": "38e63e0eea069f5047a841825bec82d2",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 32.930,
    "b": 36.887,
    "c": 39.744,
    "alpha": 102.67,
    "beta": 104.66,
    "gamma": 102.61
  },
  "wavelengths": [0.80200],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [25,1.00],
    "number_observations_unique": 86840,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 11
      },
      {
        "type": "Completeness",
        "value": 94.9
      },
      {
        "type": "Redundancy",
        "value": 4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.01,1.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 92.6
        },
        {
          "type": "Redundancy",
          "value": 4
        }
      ]
    }
  ]

}
  

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


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