Table 2. Data-collection and processing statistics for the two crystal structures presented.
Values in parentheses are for the highest resolution shell.
| Complex | (+)-Anatoxin-a | (−)-Hosieine-A |
|---|---|---|
| Diffraction source | Rigaku MicroMax-007 HF rotating anode | Rigaku MicroMax-007 HF rotating anode |
| Wavelength (Å) | 1.5418 | 1.5418 |
| Temperature (K) | 100 | 100 |
| Detector | Rigaku Saturn 944HG+ CCD | Rigaku Saturn 944HG+ CCD |
| Crystal-to-detector distance (mm) | 60 | 60 |
| Rotation range per image (°) | 0.5 | 0.5 |
| Total rotation range (°) | 1548 | 295 |
| Exposure time per image (s) | 30 | 30 |
| Space group | C2 | C2 |
| a, b, c (Å) | 211.97, 129.87, 131.32 | 209.80, 133.41, 131.16 |
| α, β, γ (°) | 90, 103.17, 90 | 90, 102.51, 90 |
| Resolution range (Å) | 127.87–2.50 (2.54–2.50) | 45.03–2.60 (2.64–2.60) |
| Total No. of reflections | 1400309 (53947) | 677075 (32998) |
| No. of unique reflections | 119138 (5811) | 108313 (5354) |
| Completeness (%) | 99.5 (99.3) | 100.0 (99.9) |
| Multiplicity | 11.8 (9.3) | 6.3 (6.2) |
| 〈I/σ(I)〉 | 7.4 (1.8) | 6.0 (2.2) |
| CC1/2 | 0.982 (0.813) | 0.986 (0.776) |
| R merge † | 0.238 (0.701) | 0.261 (1.048) |
| R p.i.m. ‡ | 0.089 (0.286) | 0.104 (0.418) |
| Overall B factor from Wilson plot (Å2) | 23.0 | 14.5 |
†
R
merge =
, where Ii
(hkl) is the intensity of the ith measurement of reflection hkl and 〈I(hkl)〉 is the mean value of Ii
(hkl) for all i measurements.
‡
R
p.i.m. =
.