Data quality metrics extracted from 8ya5.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": "7f6b13e53380f2afdf9af8ee30491e29",
  "space_group_name": "I 1 2 1",
  "unit_cell": {
    "a": 45.414,
    "b": 53.419,
    "c": 113.902,
    "alpha": 90.00,
    "beta": 100.98,
    "gamma": 90.00
  },
  "wavelengths": [0.92370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.20,2.72],
    "number_observations": 45350,
    "number_observations_unique": 7170,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.652
      },
      {
        "type": "R(meas)",
        "value": 0.713
      },
      {
        "type": "R(pim)",
        "value": 0.282
      },
      {
        "type": "I/SigI",
        "value": 5.7
      },
      {
        "type": "Completeness",
        "value": 98.2
      },
      {
        "type": "Redundancy",
        "value": 6.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.875
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.85,2.72],
      "number_observations": 5979,
      "number_observations_unique": 928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 6.804
        },
        {
          "type": "R(meas)",
          "value": 7.431
        },
        {
          "type": "R(pim)",
          "value": 2.917
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Redundancy",
          "value": 6.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.450
        }
      ]
    }
  ]

}
  

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


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