Data quality metrics extracted from 8tdf.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": "a0741c6e08e925353f7533f73b531c4f",
  "space_group_name": "I 1 2 1",
  "unit_cell": {
    "a": 180.635,
    "b": 56.751,
    "c": 220.447,
    "alpha": 90.00,
    "beta": 108.87,
    "gamma": 90.00
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.00,2.10],
    "number_observations": 822967,
    "number_observations_unique": 123819,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.174
      },
      {
        "type": "R(meas)",
        "value": 0.189
      },
      {
        "type": "R(pim)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 7.2
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 6.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.14,2.10],
      "number_observations": 41507,
      "number_observations_unique": 6021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.619
        },
        {
          "type": "R(meas)",
          "value": 1.750
        },
        {
          "type": "R(pim)",
          "value": 0.659
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.513
        }
      ]
    }
  ]

}
  

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


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