Data quality metrics extracted from 8spe.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": "c93206d656b19aecfa38010de63b2d9a",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 141.355,
    "b": 141.355,
    "c": 110.191,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.27,2.30],
    "number_observations_unique": 108680,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.111
      },
      {
        "type": "R(meas)",
        "value": 0.122
      },
      {
        "type": "R(pim)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 10.9
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 5.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.34,2.30],
      "number_observations": 28318,
      "number_observations_unique": 5174,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.788
        },
        {
          "type": "R(meas)",
          "value": 1.973
        },
        {
          "type": "R(pim)",
          "value": 0.829
        },
        {
          "type": "I/SigI",
          "value": 1.1
        },
        {
          "type": "Redundancy",
          "value": 5.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.464
        }
      ]
    }
  ]

}
  

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


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