Data quality metrics extracted from 4ptw.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": "d1b3aaf6fd2627fe30bd455f0c9ad1a5",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 88.983,
    "b": 97.540,
    "c": 109.616,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.93935],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.781,2.00],
    "number_observations_unique": 64629,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.157
      },
      {
        "type": "I/SigI",
        "value": 12.4
      },
      {
        "type": "Completeness",
        "value": 99.3
      },
      {
        "type": "Redundancy",
        "value": 7.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.10,2.00],
      "number_observations_unique": 8644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.31
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 7.5
        }
      ]
    }
  ]

}
  

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


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