Data quality metrics extracted from 13gn.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "44fdeccab28ad5398a266b9c24b91a4e",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 45.802,
    "b": 49.525,
    "c": 104.793,
    "alpha": 92.72,
    "beta": 96.10,
    "gamma": 93.72
  },
  "wavelengths": [0.97860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.56,1.95],
    "number_observations": 230370,
    "number_observations_unique": 64555,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.112
      },
      {
        "type": "R(meas)",
        "value": 0.133
      },
      {
        "type": "R(pim)",
        "value": 0.070
      },
      {
        "type": "I/SigI",
        "value": 9.0
      },
      {
        "type": "Completeness",
        "value": 97.0
      },
      {
        "type": "Redundancy",
        "value": 3.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.00,1.95],
      "number_observations": 17637,
      "number_observations_unique": 4781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.888
        },
        {
          "type": "R(meas)",
          "value": 1.040
        },
        {
          "type": "R(pim)",
          "value": 0.538
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.644
        }
      ]
    }
  ]

}
  

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


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