Data quality metrics extracted from 6sdi.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": "5bd3a5a16faa97cc80bfa000c620231f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.262,
    "b": 41.639,
    "c": 72.267,
    "alpha": 90.000,
    "beta": 104.093,
    "gamma": 90.000
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.639,1.029],
    "number_observations_unique": 114294,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 10.74
      },
      {
        "type": "Completeness",
        "value": 94.6
      },
      {
        "type": "Redundancy",
        "value": 3.47
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.09,1.03],
      "number_observations_unique": 15542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.18
        },
        {
          "type": "I/SigI",
          "value": 2.98
        },
        {
          "type": "Completeness",
          "value": 80.0
        },
        {
          "type": "Redundancy",
          "value": 2.44
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    }
  ]

}
  

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


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