Data quality metrics extracted from 7s3t.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": "d4bfc202f3f1dbabaf888d57e0c28ce6",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.12,
    "b": 92.16,
    "c": 53.94,
    "alpha": 90.00,
    "beta": 104.22,
    "gamma": 90.00
  },
  "wavelengths": [1.03300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.48,1.40],
    "number_observations_unique": 462696,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05348
      },
      {
        "type": "R(meas)",
        "value": 0.05812
      },
      {
        "type": "R(pim)",
        "value": 0.02244
      },
      {
        "type": "I/SigI",
        "value": 17.9
      },
      {
        "type": "Completeness",
        "value": 93.8
      },
      {
        "type": "Redundancy",
        "value": 6.30
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.45,1.40],
      "number_observations_unique": 20759,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4283
        },
        {
          "type": "R(meas)",
          "value": 0.4905
        },
        {
          "type": "R(pim)",
          "value": 0.2343
        },
        {
          "type": "I/SigI",
          "value": 2.62
        },
        {
          "type": "CC(1/2)",
          "value": 0.898
        }
      ]
    }
  ]

}
  

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


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