Data quality metrics extracted from 1kqm.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": "58fba792c0b1746b777ea16a5881e626",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 52.396,
    "b": 58.642,
    "c": 148.873,
    "alpha": 81.64,
    "beta": 82.39,
    "gamma": 87.43
  },
  "wavelengths": [1.08700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.0,3.0],
    "number_observations_unique": 31019,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 11.7
      },
      {
        "type": "Completeness",
        "value": 80.6
      },
      {
        "type": "Redundancy",
        "value": 3.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.11,3.0],
      "number_observations_unique": 1898,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.472
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 53.7
        },
        {
          "type": "Redundancy",
          "value": 2.1
        }
      ]
    }
  ]

}
  

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


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