TABLE 1.
Data collection and refinement statistics
| Crystal form | Native | Se-labeled |
|---|---|---|
| Data collection | ||
| Space group | I422 | I422 |
| Cell dimensions | ||
| a, b, c (Å) | 98.8, 98.8, 65.7 | 99.4, 99.4, 64.8 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Wavelength (Å) | 0.9796 | 0.9796 |
| Resolution range (Å)a | 20–2.00 (2.03–2.00) | 50–2.6 (2.64–2.60) |
| Redundancy | 13.1 (10.6) | 15.4 (13.4) |
| I/σ | 48.7 (4.1) | 67.1 (6.6) |
| Completeness (%) | 98.6 (98.7) | 100 (99.8) |
| Rmergeb | 0.073 (0.528) | 0.057 (0.335) |
| Structure refinement | ||
| Resolution range (Å) | 19–2.0 (2.05–2.0) | |
| No. reflections | 10,612 | |
| No. atoms | 1,008 | |
| Average B factors (Å2) | 56.3 | |
| Rworkc | 0.246 (0.379) | |
| Rfreed | 0.274 (0.351) | |
| Rmsde bond length (Å) | 0.009 | |
| Rmsd bond angles (°) | 1.051 | |
a Values in parentheses are for the data in the highest resolution shell.
b Rmerge = Σ|Ii − Im|/ΣIi, where Ii is the intensity of the measured reflection and Im is the mean intensity of all symmetry related reflections.
c Rwork = Σ|Fo − Fc|/ΣFo, where Fo and Fc are the observed and calculated structure factor amplitudes.
d Rfree is the same as Rwork but calculated on 5% reflections not used in refinement.
e Rmsd, root mean square deviation.