Data quality metrics extracted from 7ufj.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": "258b5fc3c00f6f6d06af80de9d5c3846",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 217.936,
    "b": 70.888,
    "c": 144.387,
    "alpha": 90.000,
    "beta": 104.861,
    "gamma": 90.000
  },
  "wavelengths": [0.95400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.43,2.5],
    "number_observations_unique": 73277,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05929
      },
      {
        "type": "R(meas)",
        "value": 0.08385
      },
      {
        "type": "R(pim)",
        "value": 0.05929
      },
      {
        "type": "I/SigI",
        "value": 9.24
      },
      {
        "type": "Completeness",
        "value": 98.76
      },
      {
        "type": "Redundancy",
        "value": 2.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.589,2.5],
      "number_observations_unique": 7243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4452
        },
        {
          "type": "R(meas)",
          "value": 0.6296
        },
        {
          "type": "R(pim)",
          "value": 0.4452
        },
        {
          "type": "I/SigI",
          "value": 2.03
        },
        {
          "type": "CC(1/2)",
          "value": 0.679
        }
      ]
    }
  ]

}
  

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


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