Data quality metrics extracted from 1t44.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": "405bc14a52a26975ec877b1b7dad9628",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 56.850,
    "b": 69.335,
    "c": 80.233,
    "alpha": 90.00,
    "beta": 94.93,
    "gamma": 90.00
  },
  "wavelengths": [1.00520],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20,2.0],
    "number_observations_unique": 39223,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.114
      },
      {
        "type": "I/SigI",
        "value": 11.4
      },
      {
        "type": "Redundancy",
        "value": 3.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.1,2.0],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    }
  ]

}
  

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


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