Data quality metrics extracted from 7puf.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": "990cbc893532c8d8c6c07d6a9f5f1405",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 78.225,
    "b": 95.268,
    "c": 104.500,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.77120],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.700,1.860],
    "number_observations_unique": 53842,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "R(meas)",
        "value": 0.067
      },
      {
        "type": "R(pim)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 21.400
      },
      {
        "type": "Completeness",
        "value": 81.500
      },
      {
        "type": "Redundancy",
        "value": 11.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.860],
      "number_observations_unique": 699,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "R(pim)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 2.800
        },
        {
          "type": "Completeness",
          "value": 20.100
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.95
        }
      ]
    }
  ]

}
  

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


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