Data quality metrics extracted from 6upy.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": "db1555b65ad391fe3d93c27fe950a2db",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 168.536,
    "b": 223.125,
    "c": 193.062,
    "alpha": 90.00,
    "beta": 100.92,
    "gamma": 90.00
  },
  "wavelengths": [1.00003],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.220,3.290],
    "number_observations": 816457,
    "number_observations_unique": 105549,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.450
      },
      {
        "type": "R(meas)",
        "value": 0.482
      },
      {
        "type": "R(pim)",
        "value": 0.173
      },
      {
        "type": "I/SigI",
        "value": 6.000
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 7.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.986
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.350,3.290],
      "number_observations": 40606,
      "number_observations_unique": 5201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.436
        },
        {
          "type": "R(meas)",
          "value": 4.750
        },
        {
          "type": "R(pim)",
          "value": 1.694
        },
        {
          "type": "I/SigI",
          "value": 0.700
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 7.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.278
        }
      ]
    }
  ]

}
  

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


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