Table 2.
Data collection and refinement statistics
| Native |
|||
|---|---|---|---|
| Free | SAM | SAH | |
| Data collection statistics | |||
| X-ray source | PF-AR NW12A | SPring-8 BL41XU | SPring-8 BL41XU |
| Wavelength (Å) | 0.9789 | 1.0 | 1.0 |
| Resolution (Å) | 50–2.7 (2.75–2.7) | 50–2.5 (2.54–2.5) | 50–1.7 (1.73–1.7) |
| Unique reflections | 48 148 (1867) | 52 008 (2218) | 174 812 (8086) |
| Redundancy | 6.4 (6.1) | 4.1 (2.0) | 5.5 (2.9) |
| Completeness (%) | 96.6 (76.3) | 90.6 (76.9) | 98.7 (92.7) |
| I/σ(I) | 30.7 (4.00) | 22.6 (2.12) | 31.9 (2.37) |
| Rsym | 0.07 (0.367) | 0.07 (0.305) | 0.078 (0.344) |
| Refinement statistics | |||
| Resolution (Å) | 50–2.7 | 50–2.5 | 50–1.7 |
| No. of reflections (all/test) | 47 919/4815 | 51 990/2600 | 174 754/17319 |
| Rwork/Rfree | 0.209/0.273 | 0.193/0.245 | 0.170/0.211 |
| No. of atoms | |||
| Non-hydrogen | 10 866 | 10 810 | 12 533 |
| Water | 33 | 133 | 1543 |
| RMSD of | |||
| Bond length (Å) | 0.004 | 0.003 | 0.007 |
| Bond angle (°) | 0.826 | 0.847 | 1.142 |
| Average B factor (Å) | 73.3 | 64.2 | 29.5 |
| Ramachandran plot | |||
| Most favored (%) | 85.2 | 86.5 | 90.0 |
| Allowed region (%) | 14.7 | 13.3 | 9.9 |
| Disallowed region (%) | 0.1 | 0.2 | 0.1 |
The numbers in parentheses are for the last shell.
Rwork=Σ|Fo–Fc|/ΣFo for reflections of work set.
Rfree=Σ|Fo–Fc|/ΣFo for reflections of test set.