Data quality metrics extracted from 1n3u.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": "7e0998d6102444e98bc943be208d6a4b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 54.395,
    "b": 55.920,
    "c": 79.379,
    "alpha": 90.0,
    "beta": 101.2,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [78,2.58],
    "number_observations_unique": 14295,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 10.1
      },
      {
        "type": "Completeness",
        "value": 96.9
      },
      {
        "type": "Redundancy",
        "value": 7.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.64,2.58],
      "number_observations_unique": 674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.566
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 94.4
        },
        {
          "type": "Redundancy",
          "value": 7
        }
      ]
    }
  ]

}
  

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


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