Data quality metrics extracted from 3tkk.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": "b5f4df55d65489cc8ab0fb48a125f3d9",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 41.230,
    "b": 152.882,
    "c": 100.255,
    "alpha": 90.00,
    "beta": 99.49,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [99.01,1.990],
    "number_observations_unique": 75255,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 17.800
      },
      {
        "type": "Completeness",
        "value": 92.50
      },
      {
        "type": "Redundancy",
        "value": 3.50
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.04,2.00],
      "number_observations_unique": 3778,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 64.62
        },
        {
          "type": "Redundancy",
          "value": 2.60
        }
      ]
    }
  ]

}
  

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


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