Data quality metrics extracted from 3n1s.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": "b0ffd954d250e1656fc7859c579569b9",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 75.183,
    "b": 65.298,
    "c": 99.122,
    "alpha": 90.00,
    "beta": 109.75,
    "gamma": 90.00
  },
  "wavelengths": [0.97500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.0,1.35],
    "number_observations_unique": 149986,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.165
      },
      {
        "type": "I/SigI",
        "value": 5.3
      },
      {
        "type": "Completeness",
        "value": 95.2
      },
      {
        "type": "Redundancy",
        "value": 3.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.45,1.35],
      "number_observations_unique": 17208,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 77.7
        },
        {
          "type": "Redundancy",
          "value": 2.5
        }
      ]
    }
  ]

}
  

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


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