Data quality metrics extracted from 6su1.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": "8d491e5aeb5589aba2c87548bbd0a74a",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 83.45,
    "b": 107.15,
    "c": 148.00,
    "alpha": 109.74,
    "beta": 90.51,
    "gamma": 106.78
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.33,3.0],
    "number_observations_unique": 85798,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1083
      },
      {
        "type": "R(meas)",
        "value": 0.1468
      },
      {
        "type": "R(pim)",
        "value": 0.09842
      },
      {
        "type": "I/SigI",
        "value": 6.20
      },
      {
        "type": "Completeness",
        "value": 93.36
      },
      {
        "type": "Redundancy",
        "value": 2.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.989
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.107,3.0],
      "number_observations_unique": 8940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.8434
        },
        {
          "type": "R(meas)",
          "value": 1.146
        },
        {
          "type": "R(pim)",
          "value": 0.7708
        },
        {
          "type": "I/SigI",
          "value": 0.91
        },
        {
          "type": "CC(1/2)",
          "value": 0.364
        }
      ]
    }
  ]

}
  

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


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