Data quality metrics extracted from 1kwm.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": "c44aa67f8b9f3cf1c00cd8cd1e006347",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.959,
    "b": 83.558,
    "c": 127.447,
    "alpha": 90.00,
    "beta": 99.12,
    "gamma": 90.00
  },
  "wavelengths": [0.97935],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27.4,1.6],
    "number_observations_unique": 104805,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05
      },
      {
        "type": "I/SigI",
        "value": 8.4
      },
      {
        "type": "Completeness",
        "value": 89.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.68,1.60],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 81.9
        }
      ]
    }
  ]

}
  

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


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