Data quality metrics extracted from 3q1f.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": "3c7d28beabf8adc84d5f866c274461cb",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.098,
    "b": 106.606,
    "c": 47.541,
    "alpha": 90.00,
    "beta": 101.92,
    "gamma": 90.00
  },
  "wavelengths": [1.07230],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.20],
    "number_observations_unique": 135290,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "I/SigI",
        "value": 16.9
      },
      {
        "type": "Completeness",
        "value": 99.3
      },
      {
        "type": "Redundancy",
        "value": 5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.24,1.20],
      "number_observations_unique": 13388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.375
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 98.4
        },
        {
          "type": "Redundancy",
          "value": 5
        }
      ]
    }
  ]

}
  

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


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