Data quality metrics extracted from 3sh1.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": "0d219471cf1f59027925845827c0309a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 85.793,
    "b": 140.183,
    "c": 136.806,
    "alpha": 90.0,
    "beta": 105.2,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.90],
    "number_observations_unique": 85106,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.138
      },
      {
        "type": "I/SigI",
        "value": 13.909
      },
      {
        "type": "Completeness",
        "value": 73.4
      },
      {
        "type": "Redundancy",
        "value": 7.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.95,2.90],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.952
        },
        {
          "type": "I/SigI",
          "value": 1.50
        },
        {
          "type": "Completeness",
          "value": 95.7
        },
        {
          "type": "Redundancy",
          "value": 6.6
        }
      ]
    }
  ]

}
  

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


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