Table 1.
Data collection and refinement statistics
| Native | Sepeak | Seinflection | Seremote | |
|---|---|---|---|---|
| Data collection | ||||
| Wavelength, Å | 0.9800 | 0.9785 | 0.9793 | 0.9611 |
| Resolution, Å | 1.18 | 1.90 | 1.90 | 1.90 |
| Unique reflections | 134,129 | 35,113 | 35,080 | 35,263 |
| Completeness, % | 93 (59) | 100 (100) | 100 (100) | 100 (100) |
| Redundancy | 6.4 | 13.9 | 13.1 | 14.4 |
| Rmerge, % | 5.4 (69.9) | 8.2 (51.3) | 7.2 (49.9) | 8.7 (64.2) |
| 〈I/σ(I)〉 | 55.2 (1.0) | 41.2 (5.8) | 41.9 (5.9) | 38.1 (4.7) |
| Refinement statistics | ||||
| Resolution range, Å | 20–1.18 | |||
| Number of reflections, working/free | 118,016/6,310 | |||
| Number of atoms (protein/water) | 2,641/324 | |||
| Rwork/Rfree, % | 17.37/21.59 | |||
| rms deviation bond lengths, Å | 0.014 | |||
| rms deviation bond angle, ° | 2.5 | |||
| Ramachandran plot, % | ||||
| Favored | 92.8 | |||
| Allowed | 6.5 | |||
| Generously allowed | 0.3 | |||
| Disallowed | 0.3 | |||
| Average B factors for protein, Å2 | 29.4 | |||
| Average B factors for waters, Å2 | 40.4 | |||
*
Numbers in parentheses refer to the highest-resolution shell.
†
Rmerge = (ΣhΣi|Ii(h) − 〈I(h)〉|/ΣhΣiIi(h))× 100, where 〈I(h)〉 is the average intensity of i symmetry-related observations of reflections with Bragg index h.
‡
Rwork = (Σhkl|Fo − Fc|/Σhkl|Fo) × 100, where Fo and Fc are the observed and the calculated structure factors, respectively, for 95% of the reflections used in the refinement. Rfree was calculated as for Rwork but on 5% of reflections excluded before refinement. Numbers refer to Fo > 4σ data.