Data quality metrics extracted from 9t54.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": "020c9ecbe1bb5d1f6cff946ce455c2ae",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 78.429,
    "b": 129.300,
    "c": 78.651,
    "alpha": 90.000,
    "beta": 106.048,
    "gamma": 90.000
  },
  "wavelengths": [0.96770],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [65.254,2.19],
    "number_observations_unique": 76424,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.3247
      },
      {
        "type": "R(meas)",
        "value": 0.3498
      },
      {
        "type": "R(pim)",
        "value": 0.129
      },
      {
        "type": "I/SigI",
        "value": 6.92
      },
      {
        "type": "Completeness",
        "value": 98.51
      },
      {
        "type": "Redundancy",
        "value": 7.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.986
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.268,2.19],
      "number_observations_unique": 56392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.636
        },
        {
          "type": "R(meas)",
          "value": 2.832
        },
        {
          "type": "R(pim)",
          "value": 1.028
        },
        {
          "type": "I/SigI",
          "value": 1.16
        },
        {
          "type": "Completeness",
          "value": 96.78
        },
        {
          "type": "Redundancy",
          "value": 7.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.405
        }
      ]
    }
  ]

}
  

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


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