Data quality metrics extracted from 7s68.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": "a6a62afc45c9657d1b5e6409e35e02f6",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 87.208,
    "b": 93.652,
    "c": 119.259,
    "alpha": 90.00,
    "beta": 106.29,
    "gamma": 90.00
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.410,3.300],
    "number_observations": 115298,
    "number_observations_unique": 13906,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.096
      },
      {
        "type": "R(meas)",
        "value": 0.103
      },
      {
        "type": "R(pim)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 14.100
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 8.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.560,3.300],
      "number_observations": 23610,
      "number_observations_unique": 2853,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.825
        },
        {
          "type": "R(meas)",
          "value": 1.965
        },
        {
          "type": "R(pim)",
          "value": 0.712
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 8.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.921
        }
      ]
    },
    {
      "resolution_limits": [47.410,8.730],
      "number_observations": 6220,
      "number_observations_unique": 780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 59.000
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 8.000
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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