Data quality metrics extracted from 3nnl.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": "f9fa2336e15cafaa212811bc10090bbc",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 50.036,
    "b": 79.447,
    "c": 85.174,
    "alpha": 90.00,
    "beta": 103.02,
    "gamma": 90.00
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.9],
    "number_observations_unique": 14673,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.065
      },
      {
        "type": "I/SigI",
        "value": 21.89
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 3.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.000,2.900],
      "number_observations_unique": 1458,
      "quality_factors": [

      ]
    }
  ]

}
  

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


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