Data quality metrics extracted from 5sce.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": "93f7e7cdc3905ca16b0b7591cff8b8b2",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 208.154,
    "b": 113.098,
    "c": 189.301,
    "alpha": 90.00,
    "beta": 91.49,
    "gamma": 90.00
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [104.042,2.148],
    "number_observations": 1118580,
    "number_observations_unique": 159834,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "R(pim)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 11.8
      },
      {
        "type": "Completeness",
        "value": 89.4
      },
      {
        "type": "Redundancy",
        "value": 7.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.369,2.148],
      "number_observations": 54622,
      "number_observations_unique": 7992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.149
        },
        {
          "type": "R(pim)",
          "value": 0.467
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Redundancy",
          "value": 6.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.658
        }
      ]
    },
    {
      "resolution_limits": [104.042,6.729],
      "number_observations": 55461,
      "number_observations_unique": 7992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 35.9
        },
        {
          "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):