Data quality metrics extracted from 1heu.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": "d3e84095f043ea325eb955c5087f4cd2",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 51.18,
    "b": 44.57,
    "c": 94.10,
    "alpha": 104.30,
    "beta": 101.07,
    "gamma": 70.67
  },
  "wavelengths": [0.92700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,1.150],
    "number_observations_unique": 254817,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.04000
      },
      {
        "type": "I/SigI",
        "value": 19.5000
      },
      {
        "type": "Completeness",
        "value": 94.5
      },
      {
        "type": "Redundancy",
        "value": 2.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.17,1.15],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.20000
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 85.7
        }
      ]
    }
  ]

}
  

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


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