Data quality metrics extracted from 3s3x.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": "d733f419dd2f1b508fa464caabe0a70b",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 232.396,
    "b": 109.442,
    "c": 127.269,
    "alpha": 90.00,
    "beta": 119.81,
    "gamma": 90.00
  },
  "wavelengths": [1.00000,1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.03,3.00],
    "number_observations_unique": 55842,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1083
      },
      {
        "type": "I/SigI",
        "value": 8.51
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 3.38
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.10,3.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.7250
        },
        {
          "type": "I/SigI",
          "value": 1.06
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 3.53
        }
      ]
    }
  ]

}
  

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


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