Data quality metrics extracted from 1pt1.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": "fc3f1e96f5c983c304af036c6d9643bc",
  "space_group_name": "P 61 2 2",
  "unit_cell": {
    "a": 70.952,
    "b": 70.952,
    "c": 217.081,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.48800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [25.00,1.90],
    "number_observations_unique": 26521,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 31.23
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 33.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.94,1.90],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.26
        },
        {
          "type": "I/SigI",
          "value": 9.79
        },
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    }
  ]

}
  

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


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