Data quality metrics extracted from 6s4g.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": "b51dbca48fcaac0d9d1da4357f0be8e8",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 60.909,
    "b": 61.973,
    "c": 118.810,
    "alpha": 75.07,
    "beta": 81.31,
    "gamma": 75.30
  },
  "wavelengths": [0.98400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.040,1.670],
    "number_observations": 413858,
    "number_observations_unique": 172591,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "R(meas)",
        "value": 0.111
      },
      {
        "type": "R(pim)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 5.300
      },
      {
        "type": "Completeness",
        "value": 91.900
      },
      {
        "type": "Redundancy",
        "value": 2.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.700,1.670],
      "number_observations": 18361,
      "number_observations_unique": 8079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.646
        },
        {
          "type": "R(meas)",
          "value": 0.810
        },
        {
          "type": "R(pim)",
          "value": 0.480
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 87.000
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.654
        }
      ]
    },
    {
      "resolution_limits": [48.040,9.140],
      "number_observations": 2771,
      "number_observations_unique": 984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 10.900
        },
        {
          "type": "Completeness",
          "value": 86.100
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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