Data quality metrics extracted from 3kyr.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": "b140ffb98bc74c049d9493a10533b453",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 81.762,
    "b": 102.774,
    "c": 101.427,
    "alpha": 90.0,
    "beta": 102.9,
    "gamma": 90.0
  },
  "wavelengths": [1.07225],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [99.015,2.600],
    "number_observations_unique": 46304,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.114
      },
      {
        "type": "I/SigI",
        "value": 7.300
      },
      {
        "type": "Completeness",
        "value": 91.900
      },
      {
        "type": "Redundancy",
        "value": 2.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.74,2.60],
      "number_observations": 18781,
      "number_observations_unique": 6868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.386
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 93.70
        },
        {
          "type": "Redundancy",
          "value": 2.70
        }
      ]
    }
  ]

}
  

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


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