Data quality metrics extracted from 5toj.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": "0583b7fd11caa8a68f68ee7f4cae696f",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 173.189,
    "b": 173.189,
    "c": 153.301,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.960,3.300],
    "number_observations": 299347,
    "number_observations_unique": 40311,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.188
      },
      {
        "type": "R(meas)",
        "value": 0.202
      },
      {
        "type": "R(pim)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 9.200
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 7.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.430,3.300],
      "number_observations": 33451,
      "number_observations_unique": 4477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.081
        },
        {
          "type": "R(meas)",
          "value": 1.159
        },
        {
          "type": "R(pim)",
          "value": 0.415
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.545
        }
      ]
    },
    {
      "resolution_limits": [37.960,11.900],
      "number_observations": 6166,
      "number_observations_unique": 931,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 24.900
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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