Data quality metrics extracted from 8uat.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": "964e8d1e7f085050aec3277942610e69",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 97.852,
    "b": 100.471,
    "c": 100.407,
    "alpha": 89.80,
    "beta": 65.75,
    "gamma": 89.92
  },
  "wavelengths": [0.95374],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.75,2.75],
    "number_observations": 201370,
    "number_observations_unique": 86497,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.222
      },
      {
        "type": "R(meas)",
        "value": 0.287
      },
      {
        "type": "R(pim)",
        "value": 0.179
      },
      {
        "type": "I/SigI",
        "value": 2.8
      },
      {
        "type": "Completeness",
        "value": 94.9
      },
      {
        "type": "Redundancy",
        "value": 2.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.956
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.80,2.75],
      "number_observations": 5252,
      "number_observations_unique": 2582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.234
        },
        {
          "type": "R(meas)",
          "value": 1.614
        },
        {
          "type": "R(pim)",
          "value": 1.024
        },
        {
          "type": "I/SigI",
          "value": 0.4
        },
        {
          "type": "Redundancy",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.164
        }
      ]
    }
  ]

}
  

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


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