Data quality metrics extracted from 5cht.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": "f10f7fcc79b01c4fef256c95d72846c0",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 53.959,
    "b": 89.747,
    "c": 149.406,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28,2.8],
    "number_observations_unique": 18487,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.301
      },
      {
        "type": "I/SigI",
        "value": 6.29
      },
      {
        "type": "Completeness",
        "value": 99.76
      },
      {
        "type": "Redundancy",
        "value": 4.86
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.95,2.8],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.771
        },
        {
          "type": "I/SigI",
          "value": 0.79
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 4.96
        }
      ]
    }
  ]

}
  

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


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