Data quality metrics extracted from 8tuu.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": "f52af43a35f6f4a0b8c290ed4dc24cca",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 77.390,
    "b": 90.067,
    "c": 100.146,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.35,2.5],
    "number_observations_unique": 24858,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.12
      },
      {
        "type": "R(meas)",
        "value": 0.13
      },
      {
        "type": "R(pim)",
        "value": 0.05
      },
      {
        "type": "I/SigI",
        "value": 11.9
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 6.7
      },
      {
        "type": "CC(1/2)",
        "value": 1.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.6,2.5],
      "number_observations_unique": 2728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.09
        },
        {
          "type": "R(meas)",
          "value": 1.18
        },
        {
          "type": "R(pim)",
          "value": 0.45
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.70
        }
      ]
    }
  ]

}
  

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


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