Data quality metrics extracted from 7qsq.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": "ac4ddf3695bfe14c3ae629e67e594db7",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 55.37,
    "b": 62.77,
    "c": 76.26,
    "alpha": 90.00,
    "beta": 102.09,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.96,1.79],
    "number_observations_unique": 47556,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.080
      },
      {
        "type": "R(meas)",
        "value": 0.094
      },
      {
        "type": "R(pim)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 8.58
      },
      {
        "type": "Completeness",
        "value": 97.8
      },
      {
        "type": "Redundancy",
        "value": 3.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.86,1.79],
      "number_observations_unique": 4346,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.324
        },
        {
          "type": "R(meas)",
          "value": 1.548
        },
        {
          "type": "R(pim)",
          "value": 0.788
        },
        {
          "type": "I/SigI",
          "value": 0.76
        },
        {
          "type": "Completeness",
          "value": 85.5
        },
        {
          "type": "Redundancy",
          "value": 3.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.413
        }
      ]
    }
  ]

}
  

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


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