Data quality metrics extracted from 1kem.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": "24fbda3ce994efcf38bc6bb400f8c0f8",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 47.2,
    "b": 58.6,
    "c": 43.4,
    "alpha": 95.3,
    "beta": 103.2,
    "gamma": 93.6
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,2.20],
    "number_observations_unique": 21852,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "Completeness",
        "value": 98.0
      },
      {
        "type": "Redundancy",
        "value": 2.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.2,2.0],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.21
        },
        {
          "type": "I/SigI",
        "value": 8.0
        },
        {
          "type": "Completeness",
        "value": 43.0
        },
        {
          "type": "Redundancy",
        "value": 2.0
        }
      ]
    }
  ]

}
  

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


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