Data quality metrics extracted from 3n6q.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": "3123852c13ba4132db402dd5747ce921",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 91.700,
    "b": 98.056,
    "c": 98.257,
    "alpha": 90.27,
    "beta": 92.97,
    "gamma": 106.12
  },
  "wavelengths": [1.11587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [98.0,1.8],
    "number_observations_unique": 294303,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06
      },
      {
        "type": "I/SigI",
        "value": 12.5
      },
      {
        "type": "Completeness",
        "value": 96.7
      },
      {
        "type": "Redundancy",
        "value": 3.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.9,1.8],
      "number_observations_unique": 42267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.568
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 95.0
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    }
  ]

}
  

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


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