Data quality metrics extracted from 5scc.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": "08d6f5667e12098039303c4e865896cf",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 207.062,
    "b": 112.753,
    "c": 188.331,
    "alpha": 90.00,
    "beta": 92.15,
    "gamma": 90.00
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [103.458,1.885],
    "number_observations": 1971411,
    "number_observations_unique": 277488,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "R(pim)",
        "value": 0.023
      },
      {
        "type": "I/SigI",
        "value": 15.2
      },
      {
        "type": "Completeness",
        "value": 95.0
      },
      {
        "type": "Redundancy",
        "value": 7.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.028,1.885],
      "number_observations": 100781,
      "number_observations_unique": 13875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.279
        },
        {
          "type": "R(pim)",
          "value": 0.509
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Redundancy",
          "value": 7.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.642
        }
      ]
    },
    {
      "resolution_limits": [103.458,5.559],
      "number_observations": 93491,
      "number_observations_unique": 13872,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 48.3
        },
        {
          "type": "Redundancy",
          "value": 6.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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