Data quality metrics extracted from 9e31.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": "54a3800cf1b6116cf77e0c237cbf7241",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 66.03,
    "b": 66.03,
    "c": 88.81,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.08,1.96],
    "number_observations": 326807,
    "number_observations_unique": 31037,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.179
      },
      {
        "type": "R(meas)",
        "value": 0.188
      },
      {
        "type": "R(pim)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 9.2
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 10.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.01,1.96],
      "number_observations": 23120,
      "number_observations_unique": 2193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.195
        },
        {
          "type": "R(meas)",
          "value": 1.255
        },
        {
          "type": "R(pim)",
          "value": 0.384
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Redundancy",
          "value": 10.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.805
        }
      ]
    }
  ]

}
  

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


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