Data quality metrics extracted from 1b3u.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": "819bb7d35dfcf784ce6c14b48b5eb310",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 64.28,
    "b": 112.15,
    "c": 122.63,
    "alpha": 90.0,
    "beta": 95.6,
    "gamma": 90.0
  },
  "wavelengths": [0.87000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [25,2.3],
    "number_observations_unique": 63661,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.038
      },
      {
        "type": "I/SigI",
        "value": 8.5
      },
      {
        "type": "Completeness",
        "value": 82.9
      },
      {
        "type": "Redundancy",
        "value": 3.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.42,2.30],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 7.2
        },
        {
          "type": "Completeness",
          "value": 40.3
        },
        {
          "type": "Redundancy",
          "value": 2.5
        }
      ]
    }
  ]

}
  

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


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