Data quality metrics extracted from 5scf.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": "a2c62e5a126995cf50d96d79a9518ec8",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 207.193,
    "b": 112.922,
    "c": 188.595,
    "alpha": 90.00,
    "beta": 92.15,
    "gamma": 90.00
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [103.523,2.185],
    "number_observations": 1030670,
    "number_observations_unique": 145380,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.099
      },
      {
        "type": "R(pim)",
        "value": 0.040
      },
      {
        "type": "I/SigI",
        "value": 11.6
      },
      {
        "type": "Completeness",
        "value": 93.8
      },
      {
        "type": "Redundancy",
        "value": 7.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.433,2.185],
      "number_observations": 50250,
      "number_observations_unique": 7270,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.252
        },
        {
          "type": "R(pim)",
          "value": 0.512
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.673
        }
      ]
    },
    {
      "resolution_limits": [103.523,6.921],
      "number_observations": 50901,
      "number_observations_unique": 7268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 34.3
        },
        {
          "type": "Redundancy",
          "value": 7.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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