TABLE 3.
Crystallographic refinement statistics
The atomic coordinates and structure factors (codes 4ZRV for CRD with trehalose monobutyrate; 4ZRW for extended CRD with trehalose; 5KTH for extended CRD with brartemicin; 5KTI for extended CRD with brartemicin analog) have been deposited in the Protein Data Bank.
| Data | Minimal CRD from mincle with monobutanoyl trehalose | Extended CRD from mincle with trehalose | Extended CRD from mincle with brartemicin | Extended CRD from mincle with brartemicin analog |
|---|---|---|---|---|
| Number of reflections | ||||
| Working set | 25887 | 7375 | 12264 | 22251 |
| Test set | 1367 | 358 | 624 | 1116 |
| Rfreea | 20.8 | 20.8 | 21.0 | 20.4 |
| Rworka | 16.3 | 15.2 | 16.8 | 17.8 |
| Average B factor (Å2) | 16.9 | 43.2 | 40.8 | 31.5 |
| Bond length rmsd (Å) | 0.014 | 0.015 | 0.014 | 0.015 |
| Angle rmsd (°) | 1.11 | 1.16 | 0.98 | 0.91 |
| Ramachandran plot (% in each regionb preferred/allowed/outliers) | 90.6/9.1/0.3 | 94.4/5.6/0.0 | 95.6/4.4/0.0 | 94.9/5.1/0.0 |
a Rwork and Rfree = Σ |Fo − Fc|/ΣFo, where Fo = observed structure factor amplitude, and Fc = calculated structure factor amplitude for the working and test sets, respectively.
b As defined in Coot.