Data quality metrics extracted from 8upi.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": "f33ff6bc39e434cfac8f51417600eda3",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 56.247,
    "b": 58.920,
    "c": 139.355,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54184],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.51,1.55],
    "number_observations": 254272,
    "number_observations_unique": 67507,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "R(meas)",
        "value": 0.089
      },
      {
        "type": "R(pim)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 7.8
      },
      {
        "type": "Completeness",
        "value": 99.2
      },
      {
        "type": "Redundancy",
        "value": 3.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.985
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.58,1.55],
      "number_observations": 9261,
      "number_observations_unique": 3194,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.503
        },
        {
          "type": "R(meas)",
          "value": 0.634
        },
        {
          "type": "R(pim)",
          "value": 0.378
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Redundancy",
          "value": 2.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.445
        }
      ]
    }
  ]

}
  

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


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