Data quality metrics extracted from 9pte.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": "4d2ce2a9cb1a063ae049acc0131bec01",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 30.714,
    "b": 40.497,
    "c": 31.703,
    "alpha": 90.000,
    "beta": 90.378,
    "gamma": 90.000
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [31.7,1.15],
    "number_observations_unique": 57209,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.04866
      },
      {
        "type": "R(meas)",
        "value": 0.06174
      },
      {
        "type": "R(pim)",
        "value": 0.0375
      },
      {
        "type": "I/SigI",
        "value": 12.33
      },
      {
        "type": "Completeness",
        "value": 95.96
      },
      {
        "type": "Redundancy",
        "value": 2.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.19,1.15],
      "number_observations_unique": 796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1071
        },
        {
          "type": "R(meas)",
          "value": 0.15
        },
        {
          "type": "R(pim)",
          "value": 0.1048
        },
        {
          "type": "I/SigI",
          "value": 4.66
        },
        {
          "type": "Completeness",
          "value": 74.92
        },
        {
          "type": "Redundancy",
          "value": 1.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    }
  ]

}
  

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


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