Data quality metrics extracted from 5s3w.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": "fe4c8cbdbdd09fd70b1a84433601bf43",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 87.929,
    "b": 87.929,
    "c": 39.375,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91188],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [87.940,0.980],
    "number_observations": 768510,
    "number_observations_unique": 157932,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "R(meas)",
        "value": 0.083
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 8.000
      },
      {
        "type": "Completeness",
        "value": 91.600
      },
      {
        "type": "Redundancy",
        "value": 4.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.000,0.980],
      "number_observations": 4035,
      "number_observations_unique": 3414,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.949
        },
        {
          "type": "R(meas)",
          "value": 1.340
        },
        {
          "type": "R(pim)",
          "value": 0.947
        },
        {
          "type": "I/SigI",
          "value": 0.200
        },
        {
          "type": "Completeness",
          "value": 39.100
        },
        {
          "type": "Redundancy",
          "value": 1.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.364
        }
      ]
    },
    {
      "resolution_limits": [87.940,5.280],
      "number_observations": 7885,
      "number_observations_unique": 1200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 30.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}
  

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


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