Data quality metrics extracted from 8aen.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": "fc18b39d2d7c3e6768de56aa24fc9b94",
  "space_group_name": "P 61",
  "unit_cell": {
    "a": 210.85,
    "b": 210.85,
    "c": 114.76,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [91.30,3.01],
    "number_observations_unique": 57675,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "R(meas)",
        "value": 0.08822
      },
      {
        "type": "R(pim)",
        "value": 0.04067
      },
      {
        "type": "I/SigI",
        "value": 13.64
      },
      {
        "type": "Completeness",
        "value": 99.74
      },
      {
        "type": "Redundancy",
        "value": 4.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.118,3.01],
      "number_observations_unique": 5746,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6037
        },
        {
          "type": "R(meas)",
          "value": 0.6798
        },
        {
          "type": "R(pim)",
          "value": 0.3098
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.865
        }
      ]
    }
  ]

}
  

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


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