Data quality metrics extracted from 5s8w.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": "50b91376513987b287d3fa2a9be2181a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 81.69,
    "b": 27.14,
    "c": 55.90,
    "alpha": 90.00,
    "beta": 100.12,
    "gamma": 90.00
  },
  "wavelengths": [0.91590],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.580,1.200],
    "number_observations": 81274,
    "number_observations_unique": 29693,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.025
      },
      {
        "type": "R(meas)",
        "value": 0.030
      },
      {
        "type": "R(pim)",
        "value": 0.017
      },
      {
        "type": "I/SigI",
        "value": 18.400
      },
      {
        "type": "Completeness",
        "value": 78.100
      },
      {
        "type": "Redundancy",
        "value": 2.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.230,1.200],
      "number_observations": 887,
      "number_observations_unique": 657,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.443
        },
        {
          "type": "R(meas)",
          "value": 0.626
        },
        {
          "type": "R(pim)",
          "value": 0.443
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 23.700
        },
        {
          "type": "Redundancy",
          "value": 1.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.675
        }
      ]
    },
    {
      "resolution_limits": [35.580,5.370],
      "number_observations": 1320,
      "number_observations_unique": 448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 45.000
        },
        {
          "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):