Data quality metrics extracted from 5sci.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": "f0f9777e807b37cf88749b179b22ac8d",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 207.651,
    "b": 112.839,
    "c": 188.356,
    "alpha": 90.00,
    "beta": 91.67,
    "gamma": 90.00
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [188.276,2.155],
    "number_observations": 1289154,
    "number_observations_unique": 182573,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "R(pim)",
        "value": 0.035
      },
      {
        "type": "I/SigI",
        "value": 12.2
      },
      {
        "type": "Completeness",
        "value": 93.8
      },
      {
        "type": "Redundancy",
        "value": 7.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.331,2.155],
      "number_observations": 65336,
      "number_observations_unique": 9130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.267
        },
        {
          "type": "R(pim)",
          "value": 0.509
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Redundancy",
          "value": 7.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.647
        }
      ]
    },
    {
      "resolution_limits": [188.276,6.412],
      "number_observations": 62672,
      "number_observations_unique": 9128,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 38.5
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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