Data quality metrics extracted from 1qtp.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": "5de835a4ab64cc65dc4b3c2dc1b58459",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 38.70,
    "b": 40.73,
    "c": 41.84,
    "alpha": 99.68,
    "beta": 95.81,
    "gamma": 113.60
  },
  "wavelengths": [1.07813,0.97956,0.97945,0.94645],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100.,1.6],
    "number_observations_unique": 57749,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0650000
      },
      {
        "type": "I/SigI",
        "value": 19.1
      },
      {
        "type": "Completeness",
        "value": 95.8
      },
      {
        "type": "Redundancy",
        "value": 2.58
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.66,1.60],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2860000
        },
        {
          "type": "Completeness",
          "value": 94.8
        }
      ]
    }
  ]

}
  

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


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