Table 1.
Crystallographic Data Collection and Model Refinement
| Data Collection Statistics | |
|---|---|
| Wavelength (Å) | 0.91 |
| Resolution range (Å)a | 40.0–1.8 (1.864–1.799) |
| Space group | P 21 |
| Unit cell dimensions a, b, c (Å)/α, β, γ (°) | 65.78, 160.51, 87.30/90, 110.72, 90 |
| No. of reflections (total/unique) | 15,552/52,613 |
| Multiplicity | 3.4 |
| Completeness (%)a | 99.5 (99.8) |
| I/σa | 16.6 (2.3) |
| Rmeas(%) | 5.41 |
| Rmerge(%)a,b | 4.5 (54.8) |
| Wilson B-factor | 25.27 |
| Model refinement statistics | |
| Resolution range(Å)a | 40.0–1.8 (1.85–1.80) |
| Rwork/Rfree(%)c | 18.3 (25.8)/20.6 (27.1) |
| Number of reflections (total/unique) | 155,361/11,511 |
| Number of atoms | 11,617 |
| RMS (bonds) (Å) | 0.011 |
| RMS (angles) (°) | 1.66 |
| Ramachandran favored (%) | 98 |
| Ramachandran outliers (%) | 0.31 |
| Clashscore | 0.89 |
a
Values in parentheses correspond to the outer resolution shell, reflecting the highest atomic resolution.
b
Rmerge = (∑|Ihkl − ‹I›|)/(∑Ihkl), where the average intensity ‹I› is taken over all symmetry-equivalent measurements and Ihkl is the measured intensity for any given reflection.
c
Rwork = Σ|Fo − Fc|= Σ |Fc|, where Fo and Fc are observed and calculated structure factors, respectively. Rfree is the R factor calculated from 5% of reflections not included in the refinement.