Data quality metrics extracted from 6pyq.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": "3a94e1d009412d819f18e062ca4cba8a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 39.85,
    "b": 49.34,
    "c": 56.18,
    "alpha": 90.00,
    "beta": 103.61,
    "gamma": 90.00
  },
  "wavelengths": [0.97860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [24.73,1.79],
    "number_observations_unique": 20102,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.084
      },
      {
        "type": "R(meas)",
        "value": 0.089
      },
      {
        "type": "R(pim)",
        "value": 0.031
      },
      {
        "type": "I/SigI",
        "value": 13.7
      },
      {
        "type": "Completeness",
        "value": 99.76
      },
      {
        "type": "Redundancy",
        "value": 8.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.82,1.79],
      "number_observations_unique": 1037,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.021
        },
        {
          "type": "R(meas)",
          "value": 2.151
        },
        {
          "type": "R(pim)",
          "value": 0.732
        },
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Completeness",
          "value": 99.71
        },
        {
          "type": "Redundancy",
          "value": 8.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.395
        }
      ]
    }
  ]

}
  

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


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