Data quality metrics extracted from 5s2t.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": "1d650b14cc4e596c8bf64204d81f5dde",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.143,
    "b": 88.143,
    "c": 38.746,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91188],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [62.370,1.090],
    "number_observations": 701186,
    "number_observations_unique": 122760,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "R(meas)",
        "value": 0.100
      },
      {
        "type": "R(pim)",
        "value": 0.040
      },
      {
        "type": "I/SigI",
        "value": 6.600
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 5.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.110,1.090],
      "number_observations": 21214,
      "number_observations_unique": 5638,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.678
        },
        {
          "type": "R(meas)",
          "value": 1.956
        },
        {
          "type": "R(pim)",
          "value": 0.992
        },
        {
          "type": "I/SigI",
          "value": 0.600
        },
        {
          "type": "Completeness",
          "value": 91.200
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.443
        }
      ]
    },
    {
      "resolution_limits": [62.370,5.970],
      "number_observations": 5373,
      "number_observations_unique": 831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 19.900
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}
  

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


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