Data quality metrics extracted from 9s45.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "60e86840c16cf2f7c13f5b430b94687f",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 73.209,
    "b": 80.241,
    "c": 82.742,
    "alpha": 89.97,
    "beta": 84.29,
    "gamma": 76.16
  },
  "wavelengths": [0.84550],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [57.33,2.15],
    "number_observations_unique": 97660,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.10
      },
      {
        "type": "R(pim)",
        "value": 0.10
      },
      {
        "type": "I/SigI",
        "value": 12.6
      },
      {
        "type": "Completeness",
        "value": 98.7
      },
      {
        "type": "Redundancy",
        "value": 3.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.99
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.19,2.15],
      "number_observations_unique": 4799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.61
        },
        {
          "type": "R(pim)",
          "value": 0.61
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.68
        }
      ]
    }
  ]

}
  

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


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