Data quality metrics extracted from 7so6.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": "448d20b038b7c3ad5f1c85fd1497188f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 161.74,
    "b": 74.17,
    "c": 108.60,
    "alpha": 90.000,
    "beta": 99.369,
    "gamma": 90.000
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.79],
    "number_observations_unique": 31556,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "R(meas)",
        "value": 0.084
      },
      {
        "type": "I/SigI",
        "value": 14.51
      },
      {
        "type": "Completeness",
        "value": 99.3
      },
      {
        "type": "Redundancy",
        "value": 3.75
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.87,2.79],
      "number_observations_unique": 2197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.571
        },
        {
          "type": "R(meas)",
          "value": 0.672
        },
        {
          "type": "I/SigI",
          "value": 2.62
        },
        {
          "type": "Completeness",
          "value": 93.2
        },
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.813
        }
      ]
    }
  ]

}
  

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


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