Data quality metrics extracted from 6krk.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": "3ca7044ae970b3f67cac2bb4b02193c6",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 75.825,
    "b": 102.790,
    "c": 104.435,
    "alpha": 105.878,
    "beta": 105.135,
    "gamma": 92.463
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.8],
    "number_observations_unique": 262648,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06
      },
      {
        "type": "I/SigI",
        "value": 9.2
      },
      {
        "type": "Completeness",
        "value": 97.5
      },
      {
        "type": "Redundancy",
        "value": 3.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.83,1.8],
      "number_observations_unique": 12843,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.395
        },
        {
          "type": "I/SigI",
          "value": 2.6
        }
      ]
    }
  ]

}
  

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


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