Data quality metrics extracted from 3bu3.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": "bcf2ad41a371c9f03f6332a68dd73ff3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 46.759,
    "b": 84.932,
    "c": 50.708,
    "alpha": 90.00,
    "beta": 113.21,
    "gamma": 90.00
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.65],
    "number_observations_unique": 41344,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 22.9
      },
      {
        "type": "Completeness",
        "value": 99.6
      },
      {
        "type": "Redundancy",
        "value": 3.10
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.71,1.65],
      "number_observations_unique": 43554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.34700
        },
        {
          "type": "I/SigI",
          "value": 2.80
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    }
  ]

}
  

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


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