Data quality metrics extracted from 3m40.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": "e1e19a1233d6e7cd946a47b0de54dd26",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.184,
    "b": 41.165,
    "c": 72.477,
    "alpha": 90.00,
    "beta": 104.54,
    "gamma": 90.00
  },
  "wavelengths": [0.81500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [16.295,1.600],
    "number_observations_unique": 30141,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.161
      },
      {
        "type": "I/SigI",
        "value": 10.200
      },
      {
        "type": "Completeness",
        "value": 94.400
      },
      {
        "type": "Redundancy",
        "value": 5.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.69,1.60],
      "number_observations": 24834,
      "number_observations_unique": 4203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "I/SigI",
          "value": 6.4
        },
        {
          "type": "Completeness",
          "value": 90.20
        },
        {
          "type": "Redundancy",
          "value": 5.90
        }
      ]
    }
  ]

}
  

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


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