Data quality metrics extracted from 1xy3.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": "e349ff0a23770c3643ccac7b6e40f250",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 82.753,
    "b": 141.936,
    "c": 135.082,
    "alpha": 90.00,
    "beta": 92.67,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.0,3.2],
    "number_observations_unique": 48327,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.114
      },
      {
        "type": "I/SigI",
        "value": 9.4
      },
      {
        "type": "Completeness",
        "value": 93.9
      },
      {
        "type": "Redundancy",
        "value": 3.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.3,3.2],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.33
        },
        {
          "type": "I/SigI",
          "value": 5.600
        },
        {
          "type": "Completeness",
          "value": 96.0
        }
      ]
    }
  ]

}
  

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


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