Data quality metrics extracted from 1qrr.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": "fbf3c9af1c067a782962b737b11df1ee",
  "space_group_name": "I 41 2 2",
  "unit_cell": {
    "a": 159.61,
    "b": 159.61,
    "c": 98.89,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100,1.6],
    "number_observations_unique": 75606,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 9.59
      },
      {
        "type": "Completeness",
        "value": 90.4
      },
      {
        "type": "Redundancy",
        "value": 3.35
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.656,1.600],
      "number_observations_unique": 4965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "Completeness",
          "value": 60.3
        },
        {
          "type": "Redundancy",
          "value": 1.9
        }
      ]
    }
  ]

}
  

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


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