Data quality metrics extracted from 5s4h.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": "278c93dc188f5ec35d6142ab7004432b",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.191,
    "b": 88.191,
    "c": 39.212,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91188],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.100,1.170],
    "number_observations": 573246,
    "number_observations_unique": 91499,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "R(meas)",
        "value": 0.075
      },
      {
        "type": "R(pim)",
        "value": 0.029
      },
      {
        "type": "I/SigI",
        "value": 8.600
      },
      {
        "type": "Completeness",
        "value": 90.800
      },
      {
        "type": "Redundancy",
        "value": 6.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.250,1.170],
      "number_observations": 83906,
      "number_observations_unique": 16193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.099
        },
        {
          "type": "R(meas)",
          "value": 2.339
        },
        {
          "type": "R(pim)",
          "value": 1.021
        },
        {
          "type": "I/SigI",
          "value": 0.600
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.565
        }
      ]
    },
    {
      "resolution_limits": [44.100,3.520],
      "number_observations": 24435,
      "number_observations_unique": 3795,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 38.800
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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