Data quality metrics extracted from 1qkc.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": "52537bffc19007fd0cdd8feed67bbbe0",
  "space_group_name": "P 61",
  "unit_cell": {
    "a": 171.80,
    "b": 171.80,
    "c": 86.35,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.05100],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,3.100],
    "number_observations_unique": 38021,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.15300
      },
      {
        "type": "I/SigI",
        "value": 6.2000
      },
      {
        "type": "Completeness",
        "value": 94.9
      },
      {
        "type": "Redundancy",
        "value": 2.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.20,3.09],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.36100
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 98.3
        }
      ]
    }
  ]

}
  

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


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