TABLE 1.
Statistics of crystallographic analysis
Values in parentheses are those for the highest-resolution shell of reflections. Rfree was calculated using the 10% of the diffraction data set aside during refinement, and Rwork was calculated with the data used throughout the refinement. MAD, multiwavelength anomalous dispersion; r.m.s., root mean square; SAH, S-adenosyl-l-homocysteine.
| Data collection | ||||
|---|---|---|---|---|
| Space group | P212121 | |||
| Unit cell | 65.54 × 67.98 × 68.19Å | 65.86 × 67.72 × 69.09Å |
| MAD |
Native | |||
|---|---|---|---|---|
| Zinc edge | Zinc peak | Remote | ||
| Data sets | ||||
| Wave length (Å) | 1.2828 | 1.2822 | 1.0000 | 0.8103 |
| Resolution range (Å) | 50.00–2.20 (2.28–2.20) | 50.00–2.40 (2.49–2.40) | 50.00–2.40 (2.49–2.40) | 50.00–1.70 (1.76–1.70) |
| Completeness (%) | 100 (100) | 100 (100) | 100 (100) | 99.4 (99.7) |
| Rmerge | 0.063 (0.45) | 0.086 | 0.073 (0.45) | 0.086 (0.48) |
| I/σI | 33.4 (4.0) | 35.9 (7.2) | 30.9 (4.9) | 16.1 (3.3) |
| Refinement | ||||
| Rwork/Rfree (%) | 19.5/24.3 | 16.4/19.4 | ||
| r.m.s. bond length (Å) | 0.012 | 0.009 | ||
| r.m.s. bond angle (°) | 1.288 | 1.182 | ||
| B-factors (Å2) | ||||
| Main chain atoms | 33.3 | 16.0 | ||
| Side chain atoms | 35.9 | 18.7 | ||
| Zinc atoms | 46.10 | 18.3 | ||
| SAH/AdoMet atoms | 28.49 | 18.3 | ||
| Water atoms | 37.03 | 26.4 | ||