Data quality metrics extracted from 5sca.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": "cad82a92c452dc2e309359c5bf2e0f5f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 208.323,
    "b": 112.521,
    "c": 188.732,
    "alpha": 90.00,
    "beta": 91.75,
    "gamma": 90.00
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [94.322,1.928],
    "number_observations": 1839934,
    "number_observations_unique": 269514,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.135
      },
      {
        "type": "R(pim)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 9.0
      },
      {
        "type": "Completeness",
        "value": 95.7
      },
      {
        "type": "Redundancy",
        "value": 6.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.070,1.928],
      "number_observations": 95971,
      "number_observations_unique": 13476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.506
        },
        {
          "type": "R(pim)",
          "value": 0.608
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Redundancy",
          "value": 7.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.379
        }
      ]
    },
    {
      "resolution_limits": [94.322,5.617],
      "number_observations": 86125,
      "number_observations_unique": 13475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 22.2
        },
        {
          "type": "Redundancy",
          "value": 6.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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


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