Data quality metrics extracted from 5s3k.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": "d1f38c9506ca1166c927120c1d2b2f5d",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.205,
    "b": 88.205,
    "c": 39.295,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91188],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [88.130,1.170],
    "number_observations": 619459,
    "number_observations_unique": 102204,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.114
      },
      {
        "type": "R(meas)",
        "value": 0.124
      },
      {
        "type": "R(pim)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 6.500
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.190,1.170],
      "number_observations": 23375,
      "number_observations_unique": 5073,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.144
        },
        {
          "type": "R(meas)",
          "value": 2.424
        },
        {
          "type": "R(pim)",
          "value": 1.121
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.418
        }
      ]
    },
    {
      "resolution_limits": [88.130,6.400],
      "number_observations": 4628,
      "number_observations_unique": 679,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 20.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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