Table 1.
Summary of crystal parameters and data collection and refinement statistics (values in parentheses are for the highest-resolution shell).
| Space group | C2 |
| Unit cell parameters | a=317.80Å, b=40.95Å, c=40.92Å, β=90.26° |
| Wavelength (Å) | 0.97925 |
| Data collection statistics | |
| Resolution range (Å) | 40.61 – 1.92 (1.99 – 1.92) |
| Number of reflections, measured/unique | 254650/39789 |
| Completeness (%) | 97.5 (95.5) |
| Rmergea | 0.074 (0.245) |
| Redundancy | 6.40 (5.40) |
| Mean I/σ(I) | 13.38 (5.40) |
| Refinement statistics | |
| Resolution range (Å) | 40.61 – 1.92 (1.97 – 1.92) |
| Number of reflections, total/test | 39773/1998 |
| Rcrystb/Rfreec | 0.190/0.235 (0.231/0.277) |
| RMSD bonds (Å) | 0.015 |
| RMSD angles (deg) | 1.357 |
| Average B factor (Å2) | 8.56 |
| Number of water molecules | 418 |
| Ramachandran favored (%) | 97.7 |
| Ramachandran allowed (%) | 99.8 |
a
Rmerge =∑h∑|Ii(h) - <I(h)>|/∑h∑iIi(h), ,where Ii(h) is the intensity of an individual measurement of the reflection and <I(h)> is the mean intensity of the reflection.
b
Rcryst, = ∑h∥Fobs∣ - ∣Fcalc∥/∑h∣Fobs∣, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively.
c
Rfree was calculated as Rcryst using 5.0% of the randomly selected unique reflections that were omitted from structure refinement.