Table 1.
Data collection
| Data Set | Se-Edge | Se-Peak | Se-Remote |
|---|---|---|---|
| Wavelength (Å) | 0.97925 | 0.97869 | 0.91737 |
| Space Group | P212121 | ||
| Cell Constants (Å) | a = 53.400, b = 89.810, c= 102.501 | ||
| (°) | α = β = γ = 90.00 | ||
| Resolution Rangea (Å) | 50–1.90 (1.94–1.90) | 50–1.90 (1.94–1.90) | 50–1.80 (1.84–1.80) |
| Unique Reflectionsa | 39,389 | 74,809 | 46,357 |
| Average Redundancya | 4.0(4.0) | 4.2(4.1) | 4.0(4.1) |
| I/σa | 30.0(3.2) | 34.0(4.0) | 27.5(1.9) |
| Completeness (%) | 99.1(95.0) | 99.6(98.0) | 99.5 (100) |
| Rsyma,b (%) | 3.6 (25.8) | 3.6 (25.8) | 4.4 (45.7) |
a
Numbers in parenthesis refer to the highest resolution shell.
b
Rsym=100*ΣhΣi|Ii(h)−<I(h)>|/ ΣhI(h) where Ii(h) is the ith measurement of reflection h and <I(h)> is the average value of the reflection intensity.