Data quality metrics extracted from 3d3s.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": "19587cbd4d050c74a6202f0dd9bf49ef",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 69.160,
    "b": 63.145,
    "c": 77.331,
    "alpha": 90.00,
    "beta": 96.06,
    "gamma": 90.00
  },
  "wavelengths": [0.97932],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.80,1.87],
    "number_observations_unique": 55224,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 12.3
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 4.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.90,1.87],
      "number_observations_unique": 2729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.669
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    }
  ]

}
  

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


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