Data quality metrics extracted from 3shj.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": "bb0abbcb44123f8a726ac53a9d60a98c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 134.117,
    "b": 300.565,
    "c": 144.058,
    "alpha": 90.00,
    "beta": 112.76,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.765,2.8],
    "number_observations_unique": 250186,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 9.4
      },
      {
        "type": "Completeness",
        "value": 91.7
      },
      {
        "type": "Redundancy",
        "value": 2.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.8,2.8],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.508
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 90.2
        },
        {
          "type": "Redundancy",
          "value": 2.4
        }
      ]
    }
  ]

}
  

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


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