Data quality metrics extracted from 5upd.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": "c04e5fe7dd00799307fe8a20126242cc",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.16,
    "b": 62.81,
    "c": 48.84,
    "alpha": 90.00,
    "beta": 109.78,
    "gamma": 90.00
  },
  "wavelengths": [0.97957],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.550,1.800],
    "number_observations": 85056,
    "number_observations_unique": 23067,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.105
      },
      {
        "type": "R(meas)",
        "value": 0.124
      },
      {
        "type": "R(pim)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 11.100
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 3.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.850,1.800],
      "number_observations": 5383,
      "number_observations_unique": 1678,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.714
        },
        {
          "type": "R(meas)",
          "value": 0.859
        },
        {
          "type": "R(pim)",
          "value": 0.471
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.626
        }
      ]
    },
    {
      "resolution_limits": [41.550,8.060],
      "number_observations": 912,
      "number_observations_unique": 267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 31.800
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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