Table 1.
Data collection and refinement statistics
| Trm7–Trm734 | Trm7–Trm734-Os-derivative | Trm7–Trm734–SAM | |
|---|---|---|---|
| Data Collection | |||
| Space group | C2 | C2 | C2 |
| Cell dimensions | |||
| a (Å) | 253 643 | 258 179 | 253 558 |
| b (Å) | 110 351 | 109 479 | 110 671 |
| c (Å) | 133 503 | 131 164 | 133 559 |
| α, β, γ (°) | 90, 90.02, 90 | 90, 89.98, 90 | 90, 90.01, 90 |
| Resolution (Å) | 50–2.70 (2.75–2.70) | 50–3.20 (3.26–3.20) | 50–2.32 (2.36–2.32) |
| Completeness (%) | 99.9 (99.0) | 100 (100) | 99.9 (99.5) |
| Rmerge | 8.7 (46.5) | 12.6 (67.9) | 7.0 (68.7) |
| I/σIa | 22.2 (3.7) | 30.2 (4.1) | 29.7 (2.7) |
| Redundancy | 4.2 (4.2) | 7.6 (7.6) | 4.6 (4.2) |
| Refinement | |||
| Resolution (Å) | 36.43–2.70 | 47.42–2.32 | |
| No. Reflections | 100 973 | 159 317 | |
| No. of non-hydrogen atoms | 19 867 | 20 155 | |
| Protein atoms | 19 560 | 19 560 | |
| Water molecules | 257 | 461 | |
| No. ions | SO42− × 4, HEPES × 2 | SO42− × 10, HEPES × 2 | |
| No. Ligands | SAM × 2 | ||
| R work b | 19.4 | 20.32 | |
| R free c | 23.87 | 23.51 | |
| Bond (Å) | 0.01 | 0.01 | |
| Angle (°) | 1.23 | 1.25 | |
| Average B-factor (Å2) | 46.6 | 50.4 | |
| Ramachandran plot (%) | |||
| Most favored | 94.41 | 93.18 | |
| Additional allowed | 5.05 | 6.12 | |
| Generously allowed | 0.53 | 0.7 | |
| Disallowed | 0 | 0 |
The value in the parentheses is for the highest resolution shell.
a R merge = ΣΣj|<I(h)> – I(h)j|/ΣΣj|<I(h)>|, where <I(h)> is the mean intensity of symmetry-equivalent reflections.
b R work = Σ (IIFp(obs) – Fp(calc)II)/ΣIFp(obs)I.
c R free = R factor for a selected subset (5%) of reflections that was not included in earlier refinement calculations.