Data quality metrics extracted from 9joh.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": "5e50d8c33e340461ccdb3300b11b81fa",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 54.659,
    "b": 138.577,
    "c": 63.038,
    "alpha": 90.00,
    "beta": 113.77,
    "gamma": 90.00
  },
  "wavelengths": [0.97853],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [69.29,1.36],
    "number_observations": 597467,
    "number_observations_unique": 182984,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.032
      },
      {
        "type": "R(meas)",
        "value": 0.038
      },
      {
        "type": "R(pim)",
        "value": 0.021
      },
      {
        "type": "I/SigI",
        "value": 17.6
      },
      {
        "type": "Completeness",
        "value": 99.6
      },
      {
        "type": "Redundancy",
        "value": 3.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.43,1.36],
      "number_observations": 71933,
      "number_observations_unique": 26739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "R(meas)",
          "value": 0.361
        },
        {
          "type": "R(pim)",
          "value": 0.209
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Redundancy",
          "value": 2.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.892
        }
      ]
    }
  ]

}
  

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


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