Data quality metrics extracted from 5s8n.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": "78cf871c30d75f08a0dc5d5c8c0c8c18",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 82.83,
    "b": 27.34,
    "c": 56.59,
    "alpha": 90.00,
    "beta": 99.61,
    "gamma": 90.00
  },
  "wavelengths": [0.92819],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.830,1.230],
    "number_observations": 101587,
    "number_observations_unique": 34399,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.023
      },
      {
        "type": "R(meas)",
        "value": 0.028
      },
      {
        "type": "R(pim)",
        "value": 0.015
      },
      {
        "type": "I/SigI",
        "value": 21.200
      },
      {
        "type": "Completeness",
        "value": 93.500
      },
      {
        "type": "Redundancy",
        "value": 3.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.260,1.230],
      "number_observations": 4802,
      "number_observations_unique": 2263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.600
        },
        {
          "type": "R(meas)",
          "value": 0.798
        },
        {
          "type": "R(pim)",
          "value": 0.519
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 83.700
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.539
        }
      ]
    },
    {
      "resolution_limits": [40.830,5.500],
      "number_observations": 1241,
      "number_observations_unique": 434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 67.400
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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