Data quality metrics extracted from 1sm2.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": "45ce8587cf435b38ea5ce6458e881e8c",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 125.1,
    "b": 74.4,
    "c": 78.9,
    "alpha": 90.0,
    "beta": 93.9,
    "gamma": 90.0
  },
  "wavelengths": [1.48800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20,2.3],
    "number_observations_unique": 29903,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 9.60
      },
      {
        "type": "Completeness",
        "value": 93.6
      },
      {
        "type": "Redundancy",
        "value": 1.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.42,2.3],
      "number_observations_unique": 4429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.527
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 95.1
        },
        {
          "type": "Redundancy",
          "value": 1.8
        }
      ]
    }
  ]

}
  

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


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