Data quality metrics extracted from 7e28.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": "0c7d2202e7c9bd575493d6ae4cfd64b3",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 86.988,
    "b": 134.969,
    "c": 81.453,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [54.41,1.83],
    "number_observations_unique": 42165,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.138
      },
      {
        "type": "R(meas)",
        "value": 0.151
      },
      {
        "type": "R(pim)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 6.9
      },
      {
        "type": "Completeness",
        "value": 99
      },
      {
        "type": "Redundancy",
        "value": 5.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.86,1.83],
      "number_observations_unique": 1895,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.571
        },
        {
          "type": "I/SigI",
          "value": 0.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.412
        }
      ]
    }
  ]

}
  

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


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