Data quality metrics extracted from 9gtx.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": "204cfc9519d11b3af9ad4184621e4145",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 41.749,
    "b": 65.461,
    "c": 60.807,
    "alpha": 90.000,
    "beta": 99.237,
    "gamma": 90.000
  },
  "wavelengths": [0.87313],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.24,2.04],
    "number_observations": 142035,
    "number_observations_unique": 20710,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.142
      },
      {
        "type": "R(meas)",
        "value": 0.154
      },
      {
        "type": "R(pim)",
        "value": 0.059
      },
      {
        "type": "I/SigI",
        "value": 9.2
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 6.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.11,2.04],
      "number_observations": 14420,
      "number_observations_unique": 2017,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.113
        },
        {
          "type": "R(meas)",
          "value": 1.200
        },
        {
          "type": "R(pim)",
          "value": 0.447
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Redundancy",
          "value": 7.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.494
        }
      ]
    }
  ]

}
  

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


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