Data quality metrics extracted from 1n8n.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": "88807b1934e8ccab58ff12af25370842",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 49.279,
    "b": 92.457,
    "c": 138.182,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03770,1.04040,0.93920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.13,1.69],
    "number_observations_unique": 31884,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 7.0
      },
      {
        "type": "Completeness",
        "value": 88.8
      },
      {
        "type": "Redundancy",
        "value": 3.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.79,1.69],
      "number_observations_unique": 2976,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 7.0
        },
        {
          "type": "Completeness",
          "value": 53.0
        },
        {
          "type": "Redundancy",
          "value": 1.6
        }
      ]
    }
  ]

}
  

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


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