Data quality metrics extracted from 6wwa.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": "b68d31039a1a3ca501c857b1e89609c5",
  "space_group_name": "I 4 3 2",
  "unit_cell": {
    "a": 331.842,
    "b": 331.842,
    "c": 331.842,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40,3.8],
    "number_observations_unique": 30856,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.4031
      },
      {
        "type": "R(meas)",
        "value": 0.4089
      },
      {
        "type": "R(pim)",
        "value": 0.06797
      },
      {
        "type": "I/SigI",
        "value": 10.30
      },
      {
        "type": "Completeness",
        "value": 99.74
      },
      {
        "type": "Redundancy",
        "value": 35.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.936,3.8],
      "number_observations_unique": 3027,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.971
        },
        {
          "type": "R(meas)",
          "value": 5.04
        },
        {
          "type": "R(pim)",
          "value": 0.8316
        },
        {
          "type": "I/SigI",
          "value": 0.86
        },
        {
          "type": "CC(1/2)",
          "value": 0.472
        }
      ]
    }
  ]

}
  

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


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