Data quality metrics extracted from 9sm3.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": "c8e3f11e203ee162b18aa7a57f2a3535",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 68.22,
    "b": 68.32,
    "c": 120.68,
    "alpha": 89.88,
    "beta": 89.52,
    "gamma": 76.31
  },
  "wavelengths": [0.97600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,2.05],
    "number_observations_unique": 124759,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.092
      },
      {
        "type": "I/SigI",
        "value": 8.4
      },
      {
        "type": "Completeness",
        "value": 93.9
      },
      {
        "type": "Redundancy",
        "value": 2.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.15,2.05],
      "number_observations_unique": 16943,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.727
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 95.8
        },
        {
          "type": "Redundancy",
          "value": 2.6
        }
      ]
    }
  ]

}
  

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


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