Data quality metrics extracted from 2nnr.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": "9308d1c8bc2af38726fb798061ce719f",
  "space_group_name": "P 31 1 2",
  "unit_cell": {
    "a": 49.546,
    "b": 49.546,
    "c": 187.576,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.81230,0.97920,0.97970,0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [62.500,1.700],
    "number_observations_unique": 29434,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.038
      },
      {
        "type": "I/SigI",
        "value": 38.3
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 7.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.73,1.70],
      "number_observations_unique": 1435,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.444
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    }
  ]

}
  

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


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