Data quality metrics extracted from 5s3t.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": "5df3a43a4dff254d84381de9f11b345a",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 87.832,
    "b": 87.832,
    "c": 39.276,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91188],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [87.820,1.050],
    "number_observations": 721857,
    "number_observations_unique": 135179,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.123
      },
      {
        "type": "R(meas)",
        "value": 0.135
      },
      {
        "type": "R(pim)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 4.600
      },
      {
        "type": "Completeness",
        "value": 96.700
      },
      {
        "type": "Redundancy",
        "value": 5.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.070,1.050],
      "number_observations": 13045,
      "number_observations_unique": 5458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.180
        },
        {
          "type": "R(meas)",
          "value": 1.468
        },
        {
          "type": "R(pim)",
          "value": 0.854
        },
        {
          "type": "I/SigI",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 80.000
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.350
        }
      ]
    },
    {
      "resolution_limits": [87.820,5.750],
      "number_observations": 6234,
      "number_observations_unique": 936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 12.600
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}
  

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


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