Data quality metrics extracted from 5s8d.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": "eb0bee64fd46ab781e6480d15910eea4",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 82.85,
    "b": 27.52,
    "c": 56.64,
    "alpha": 90.00,
    "beta": 100.25,
    "gamma": 90.00
  },
  "wavelengths": [0.92819],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.760,1.260],
    "number_observations": 93367,
    "number_observations_unique": 33081,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.034
      },
      {
        "type": "R(meas)",
        "value": 0.042
      },
      {
        "type": "R(pim)",
        "value": 0.023
      },
      {
        "type": "I/SigI",
        "value": 16.800
      },
      {
        "type": "Completeness",
        "value": 96.200
      },
      {
        "type": "Redundancy",
        "value": 2.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.290,1.260],
      "number_observations": 4641,
      "number_observations_unique": 2342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.789
        },
        {
          "type": "R(meas)",
          "value": 1.039
        },
        {
          "type": "R(pim)",
          "value": 0.669
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 92.900
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.539
        }
      ]
    },
    {
      "resolution_limits": [40.760,5.640],
      "number_observations": 1234,
      "number_observations_unique": 421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "R(meas)",
          "value": 0.015
        },
        {
          "type": "R(pim)",
          "value": 0.008
        },
        {
          "type": "I/SigI",
          "value": 65.500
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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