Data quality metrics extracted from 3sq8.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": "bcc7a787ce6fe8969ab901b7880d72c7",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 63.871,
    "b": 81.492,
    "c": 96.787,
    "alpha": 89.52,
    "beta": 84.90,
    "gamma": 67.82
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.100],
    "number_observations_unique": 98077,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05600
      },
      {
        "type": "I/SigI",
        "value": 20.4000
      },
      {
        "type": "Completeness",
        "value": 93.7
      },
      {
        "type": "Redundancy",
        "value": 3.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.18,2.10],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.28700
        },
        {
          "type": "I/SigI",
          "value": 3.700
        },
        {
          "type": "Completeness",
          "value": 74.5
        },
        {
          "type": "Redundancy",
          "value": 3.00
        }
      ]
    }
  ]

}
  

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


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