Table 1.
Data collection and refinement statistics.
| SpoIIE457-827 (5UCG) | SpoIIE590-827 (5MQH) | |
|---|---|---|
| Data collection | ||
| Beam source | APS 24-ID-C | Diamond, I02 |
| Wavelength (Å) | 0.9792 | 0.97950 |
| Space group | P43212 | C2221 |
| Cell dimensions | ||
| a, b, c (Å) | 125.62, 125.62, 330.70 | 56.29, 122.51, 81.62 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å)* | 60–3.9 (3.97–3.9) | 61.34–2.44 (2.48–2.44) |
| Total reflections* | 284918 (8031) | 60359 (4228) |
| Unique reflections* | 24917 (1181) | 10961 (681) |
| Rsym†* | 0.102 (1.448) | 0.057 (0.631) |
| CC1/2 | 0.999 (0.847) | 0.999 (0.874) |
| CC* | 1.00 (0.958) | - |
| I / σI* | 24.7 (0.8) | 20.1 (2.8) |
| Completeness (%)* | 99.7 (97.4) | 99.7 (99.8) |
| Redundancy* | 11.4 (6.8) | 6.3 (6.2) |
| Refinement | ||
| Resolution (Å)* | 50–3.9 (4.1–3.9) | 50–2.45 (2.51–2.45) |
| No. reflections | 21558 | 10187 |
| Rwork / Rfree‡* | 0.28/0.32 | 0.21/0.28 |
| No. atoms | ||
| Protein | 13166 | 1783 |
| B-factors | ||
| Protein | 93.0 | 68.0 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.002 | 0.010 |
| Bond angles (°) | 0.525 | 1.545 |
| Ramachandran plot | ||
| Favored (%) | 92.48 | 96.9 |
| Allowed (%) | 7.40 | 3.1 |
| Outliers (%) | 0.12 | 0 |
| Rotamer outliers (%) | 6.44 | 15.4 |
*Values in parentheses are for highest-resolution shell.
†Rsym = ∑hkl∑i|Ii - <I> |/∑hkl∑i <I> where Ii is the intensity of the ith measurement of a reflection with indexes hkl and <I> is the statistically weighted average reflection intensity.
‡Rwork = ∑||Fo| - |Fc||/∑|Fo| where Fo and Fc are the observed and calculated structure factor amplitudes, respectively. Rfree is the R-factor calculated with 5% of the reflections chosen at random and omitted from refinement.