Data quality metrics extracted from 6upx.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": "d875459f958890684de9089e91030354",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 168.988,
    "b": 223.314,
    "c": 193.102,
    "alpha": 90.00,
    "beta": 101.03,
    "gamma": 90.00
  },
  "wavelengths": [1.00003],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.300,3.300],
    "number_observations": 811001,
    "number_observations_unique": 105382,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.428
      },
      {
        "type": "R(meas)",
        "value": 0.459
      },
      {
        "type": "R(pim)",
        "value": 0.165
      },
      {
        "type": "I/SigI",
        "value": 6.700
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 7.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.984
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.360,3.300],
      "number_observations": 40721,
      "number_observations_unique": 5266,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.818
        },
        {
          "type": "R(meas)",
          "value": 4.092
        },
        {
          "type": "R(pim)",
          "value": 1.468
        },
        {
          "type": "I/SigI",
          "value": 0.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.245
        }
      ]
    }
  ]

}
  

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


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