Data quality metrics extracted from 7soj.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": "e96ef5a08aa24cf9e5eccd80c3561461",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 91.537,
    "b": 92.693,
    "c": 100.270,
    "alpha": 90.000,
    "beta": 93.754,
    "gamma": 90.000
  },
  "wavelengths": [0.88557],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.35,1.85],
    "number_observations_unique": 141110,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.211
      },
      {
        "type": "R(pim)",
        "value": 0.092
      },
      {
        "type": "I/SigI",
        "value": 5.7
      },
      {
        "type": "Completeness",
        "value": 99.1
      },
      {
        "type": "Redundancy",
        "value": 6.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.88,1.85],
      "number_observations_unique": 6896,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.46
        },
        {
          "type": "R(pim)",
          "value": 1.57
        },
        {
          "type": "CC(1/2)",
          "value": 0.469
        }
      ]
    }
  ]

}
  

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


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