Data quality metrics extracted from 31ss.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": "c68fdd80eed3628657ed63e2b8688d6b",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 95.182,
    "b": 83.716,
    "c": 98.410,
    "alpha": 90.00,
    "beta": 96.66,
    "gamma": 90.00
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [97.75,1.62],
    "number_observations": 671532,
    "number_observations_unique": 95804,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.118
      },
      {
        "type": "R(meas)",
        "value": 0.127
      },
      {
        "type": "R(pim)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 8.0
      },
      {
        "type": "Completeness",
        "value": 98.5
      },
      {
        "type": "Redundancy",
        "value": 7.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.65,1.62],
      "number_observations_unique": 4677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.086
        },
        {
          "type": "R(meas)",
          "value": 3.330
        },
        {
          "type": "R(pim)",
          "value": 1.241
        },
        {
          "type": "I/SigI",
          "value": 0.2
        },
        {
          "type": "Completeness",
          "value": 97.44
        },
        {
          "type": "Redundancy",
          "value": 7.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.434
        }
      ]
    }
  ]

}
  

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


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