Data quality metrics extracted from 5s8a.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": "f7707df45fce7af120aee625d84fe95f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.217,
    "b": 84.858,
    "c": 88.090,
    "alpha": 90.00,
    "beta": 130.97,
    "gamma": 90.00
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [66.520,1.300],
    "number_observations": 769831,
    "number_observations_unique": 126180,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "R(meas)",
        "value": 0.063
      },
      {
        "type": "R(pim)",
        "value": 0.024
      },
      {
        "type": "I/SigI",
        "value": 14.000
      },
      {
        "type": "Completeness",
        "value": 73.700
      },
      {
        "type": "Redundancy",
        "value": 6.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.370,1.300],
      "number_observations": 7593,
      "number_observations_unique": 3398,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.573
        },
        {
          "type": "R(meas)",
          "value": 1.971
        },
        {
          "type": "R(pim)",
          "value": 1.161
        },
        {
          "type": "I/SigI",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 13.600
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.420
        }
      ]
    },
    {
      "resolution_limits": [66.520,4.120],
      "number_observations": 38642,
      "number_observations_unique": 5602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 59.400
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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