Data quality metrics extracted from 5s3f.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": "26a458e69a535bf8e7e6724ca01240fc",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.20,
    "b": 88.20,
    "c": 39.06,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91188],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.100,1.160],
    "number_observations": 639122,
    "number_observations_unique": 103709,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.176
      },
      {
        "type": "R(meas)",
        "value": 0.192
      },
      {
        "type": "R(pim)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 4.200
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 6.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.190,1.160],
      "number_observations": 35674,
      "number_observations_unique": 7529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.780
        },
        {
          "type": "R(meas)",
          "value": 3.141
        },
        {
          "type": "R(pim)",
          "value": 1.432
        },
        {
          "type": "I/SigI",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.341
        }
      ]
    },
    {
      "resolution_limits": [44.100,5.190],
      "number_observations": 8261,
      "number_observations_unique": 1252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 12.200
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}
  

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


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