Data quality metrics extracted from 9isd.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": "953ee19e15fb0d01bc45d1a4dda5017d",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 114.540,
    "b": 116.476,
    "c": 122.750,
    "alpha": 96.21,
    "beta": 114.92,
    "gamma": 109.69
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.212,2.184],
    "number_observations_unique": 262894,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.3243
      },
      {
        "type": "R(meas)",
        "value": 0.3912
      },
      {
        "type": "R(pim)",
        "value": 0.2150
      },
      {
        "type": "I/SigI",
        "value": 4.95
      },
      {
        "type": "Completeness",
        "value": 97.84
      },
      {
        "type": "Redundancy",
        "value": 3.33
      },
      {
        "type": "CC(1/2)",
        "value": 0.1964
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.24,2.184],
      "number_observations_unique": 19392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.8774
        },
        {
          "type": "R(meas)",
          "value": 2.2845
        },
        {
          "type": "R(pim)",
          "value": 1.2764
        },
        {
          "type": "I/SigI",
          "value": 0.49
        },
        {
          "type": "CC(1/2)",
          "value": 0.0903
        }
      ]
    }
  ]

}
  

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


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