Data quality metrics extracted from 6ss8.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": "e7384f611d473020fc629a2bc78fe461",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 118.109,
    "b": 168.621,
    "c": 48.926,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.54,2.240],
    "number_observations_unique": 47512,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.218
      },
      {
        "type": "R(meas)",
        "value": 0.237
      },
      {
        "type": "R(pim)",
        "value": 0.092
      },
      {
        "type": "I/SigI",
        "value": 8.300
      },
      {
        "type": "Completeness",
        "value": 98.300
      },
      {
        "type": "Redundancy",
        "value": 6.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.988
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.290,2.240],
      "number_observations": 15526,
      "number_observations_unique": 2730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.066
        },
        {
          "type": "R(meas)",
          "value": 1.166
        },
        {
          "type": "R(pim)",
          "value": 0.462
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 78.600
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.382
        }
      ]
    },
    {
      "resolution_limits": [29.530,10.000],
      "number_observations": 3529,
      "number_observations_unique": 607,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 20.600
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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


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