Data quality metrics extracted from 6wxx.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": "1e3f3aa43b187109d56512f6d310b9ad",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 85.064,
    "b": 121.216,
    "c": 103.708,
    "alpha": 90.000,
    "beta": 113.061,
    "gamma": 90.000
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,3.0],
    "number_observations_unique": 38486,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1426
      },
      {
        "type": "R(meas)",
        "value": 0.165
      },
      {
        "type": "R(pim)",
        "value": 0.08202
      },
      {
        "type": "I/SigI",
        "value": 8.06
      },
      {
        "type": "Completeness",
        "value": 98.68
      },
      {
        "type": "Redundancy",
        "value": 3.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.107,3.0],
      "number_observations_unique": 38486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.215
        },
        {
          "type": "R(meas)",
          "value": 1.421
        },
        {
          "type": "R(pim)",
          "value": 0.7261
        },
        {
          "type": "I/SigI",
          "value": 1.06
        },
        {
          "type": "CC(1/2)",
          "value": 0.457
        }
      ]
    }
  ]

}
  

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


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