Data quality metrics extracted from 6ie2.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": "170d1e7083709486c035720a273f77fb",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 89.017,
    "b": 99.170,
    "c": 126.793,
    "alpha": 106.60,
    "beta": 90.42,
    "gamma": 93.14
  },
  "wavelengths": [0.97929],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.01,2.8],
    "number_observations_unique": 72797,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.065
      },
      {
        "type": "R(pim)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 11.2
      },
      {
        "type": "Completeness",
        "value": 93
      },
      {
        "type": "Redundancy",
        "value": 3.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.978
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.85,2.8],
      "number_observations_unique": 1351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.72
        },
        {
          "type": "R(pim)",
          "value": 0.556
        },
        {
          "type": "CC(1/2)",
          "value": 0.643
        }
      ]
    }
  ]

}
  

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


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