TABLE 1.
Data collection and refinement statistics
| Peak | Edge | Remote | |
|---|---|---|---|
| Data collection | |||
| Space group | P3(1)21 | ||
| Resolution | 50-2.8 | 50-2.8 | 50-2.8 |
| Wavelength (Å) | 0.97922 | 0.97939 | 0.97158 |
| Unique reflection | 17,390 | 179,341 | 17,380 |
| Completeness (%) | 100.0 (99.9) | 99.7 (99.3) | 99.8 (99.7) |
| Rsym (%)a | 12.5 (42.3) | 11.3 (41.3) | 10.8 (41.6) |
| Average I/σ(I) | 19.08 (2.5) | 12.70 (1.7) | 14.30 (1.7) |
| Structure refinement | |||
| Resolution (Å) | 30-2.8 | ||
| Rwork (%)b | 21.7 | ||
| Rfree (%)c | 24.5 | ||
| r.m.s.d.d | |||
| Bond (Å) | 0.02 | ||
| Angle | 1.7° | ||
| Ramachandran plot (%)e | |||
| Most favored | 99.6 | ||
| Additional allowed | 0.4 | ||
| Disallowed | 0.0 | ||
a Rsym = Σ|Iobs − Iavg|/Iobs, where Iobs is the observed intensity of individual reflection and Iavg is the average over symmetry equivalents.
b Rcyst = Σ‖Fobs| − |Fcalc‖/Σ|Fobs| × 100 for 95% of recorded data.
c Rfree is the R-factor calculated by using 5% of the reflection data chosen randomly and omitted from the start of refinement.
d r.m.s.d., root mean square deviation.
e Data were calculated with the program PROCHECK.