Data quality metrics extracted from 4b45.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": "e77ebfe7a711f9b86c09fc5591436c51",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 42.427,
    "b": 43.224,
    "c": 48.450,
    "alpha": 68.87,
    "beta": 75.34,
    "gamma": 86.90
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.28,2.00],
    "number_observations_unique": 20523,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.13
      },
      {
        "type": "I/SigI",
        "value": 8.10
      },
      {
        "type": "Completeness",
        "value": 97.9
      },
      {
        "type": "Redundancy",
        "value": 3.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.11,2.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.94
        },
        {
          "type": "I/SigI",
          "value": 1.50
        },
        {
          "type": "Completeness",
          "value": 96.9
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    }
  ]

}
  

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


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