Table 1.
Crystallographic data and refinement statistics for fulditoxin
| Data collection | |
|---|---|
| Unit cell parameters (Å) | a = b = 58.8, c = 70.57 |
| Space group | P4212 |
| Resolution range (Å) | 50–1.95 (1.98–1.95) |
| Wavelength (Å) | 0.97640 |
| Observed reflections | 130267 |
| Unique reflections | 9570 |
| Completeness (%) | 99.9 (100) |
| Overall I/σ(I) | 10.8 |
| Redundancy | 13.6 (13.7) |
| R Sym (%)a | 0.08 (0.42) |
| Refinement and quality | |
| Resolution range (Å) | 30–1.95 |
| R work (%)b | 20.1 |
| R free (%)c | 23.7 |
| RMSD bond length (Å) | 0.007 |
| RMSD bond angles (°) | 1.244 |
| Average B‐factors (Å2) | |
| Main chain | 18.89 |
| Side chain and waters | 23.37 |
| Ramachandran plot | |
| Most favoured regions (%) | 85.3 |
| Additionally allowed regions (%) | 14.7 |
| Generously allowed regions (%) | 0 |
| Disallowed regions (%) | 0 |
a
Rsym = ∑|Ii − <I>|/∑|Ii|, where Ii is the intensity of the ith measurement and <I> is the mean intensity for that reflection.
b
Rwork = ∑|Fobs − Fcalc|/∑|Fobs|, where Fcalc and Fobs are the calculated and observed structure factor amplitudes respectively.
c
Rfree = as for Rwork, but for 10.0% of the total reflections chosen at random and omitted from refinement.