Data quality metrics extracted from 3ksm.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": "2103e7ce7fd0471768c248a9ddb0b8d1",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 37.439,
    "b": 47.712,
    "c": 79.723,
    "alpha": 103.49,
    "beta": 90.49,
    "gamma": 91.06
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.0,1.9],
    "number_observations_unique": 38369,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 16.8
      },
      {
        "type": "Completeness",
        "value": 95.8
      },
      {
        "type": "Redundancy",
        "value": 3.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.96,1.9],
      "number_observations_unique": 3204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "I/SigI",
          "value": 7.68
        },
        {
          "type": "Completeness",
          "value": 90.6
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    }
  ]

}
  

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


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