Table 1. Data-collection, processing and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Unsoaked | Soaked | |
|---|---|---|
| Data collection | ||
| X-ray source | SPring-8 BL41XU | SPring-8 BL44XU |
| Wavelength (Å) | 0.8 | 0.7 |
| Space group | P43212 | P43212 |
| Unit-cell parameters (Å) | a = b = 63.38, c = 247.30 | a = b = 63.61, c = 250.39 |
| Resolution (Å) | 50.00–1.35 (1.40–1.35) | 50.00–1.30 (1.35–1.30) |
| Observed resolutions | 779984 (80388) | 610735 (61650) |
| Unique reflections | 113101 (11165) | 125182 (12,324) |
| Completeness (%) | 99.5 (100.0) | 98.6 (98.9) |
| Redundancy | 6.9 (7.2) | 4.9 (5.0) |
| Average I/σ(I) | 41.4 (4.8) | 34.4 (4.9) |
| Rmerge† | 0.064 (0.400) | 0.075 (0.407) |
| Refinement | ||
| R factor‡ (%) | 16.3 | 16.6 |
| Rfree‡ (%) | 19.0 | 18.4 |
| R.m.s. deviation from ideal values | ||
| Bond lengths (Å) | 0.010 | 0.010 |
| Bond angles (°) | 1.5 | 1.5 |
†
R
merge = 
, where 〈I(hkl)〉 is the mean intensity of i reflections with intensities I
i(hkl) and common indices hkl.
‡
R factor = 
, where F
obs and F
calc are the observed and calculated structure factors, respectively. R
free was calculated for a randomly chosen 5% of reflections and R factor was calculated for the remaining 95% of reflections.