TABLE I.
Data collection and refinement statistics.a
| 20 °C | 4 °C | |
|---|---|---|
| Space group | P63 | P63 |
| Unit cell parameters (Å) | a=b= 90.4, c= 50.8 | a=b =90.6, c= 50.1 |
| Wavelength (Å) | 0.9793 | 0.9793 |
| Data collection statistics | ||
| Resolution range (Å) | 50.00–1.65 | 50.00–1.75 |
| (1.71–1.65) | (1.81–1.75) | |
| Number of reflections (measured/unique) | 345 997/28 581 | 292 642/23 845 |
| Completeness (%) | 99.7 (100.0) | 99.9 (100.0) |
| Rmergeb | 0.071 (0.809) | 0.067 (0.700) |
| Redundancy | 12.1 (11.5) | 12.3 (12.3) |
| Mean I/σ | 33.1 (3.1) | 35.8 (3.7) |
| Refinement statistics | ||
| Resolution range (Å) | 29.59–1.65 | 19.66–1.75 |
| Rcrystc/Rfreed (%) | 16.5/20.9 | 15.9/19.5 |
| RMSD bonds (Å) | 0.018 | 0.015 |
| RMSD angles (deg) | 1.6 | 1.5 |
| Average B factor (Å2) | 39.8 | 36.3 |
| Number of water molecules | 176 | 174 |
| Ramachandran favored (%) | 98.2 | 96.9 |
| Ramachandran allowed (%) | 1.8 | 3.1 |
a
Values in parentheses are for the highest-resolution shell.
b
Rmerge =ΣhΣ|Ii(h) − ⟨I(h)⟩|/ΣhΣiIi(h), where Ii(h) is the intensity of an individual measurement of the reflection and ⟨I(h)⟩ is the mean intensity of the reflection.
c
Rcryst = ΣhǁFobs|−|Fcalcǁ/Σh|Fobs|, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively.
d
Rfree was calculated as Rcryst using 5% of the randomly selected unique reflections that were omitted from structure refinement.