Table 1.
Data Collection, Phasing and Refinement Statisticsa
| SeMet-wt-AdoHcy | wt-AdoHcy | wt-AdoHcy-6MP | ||
|---|---|---|---|---|
| Peak | Inflection | |||
| Data collection | ||||
| Cell dimensions | 62.60 | 62.57 | 62.91 | 62.89 |
| a, b, c (Å) | 66.09 | 66.12 | 65.51 | 69.78 |
| 72.86 | 72.92 | 72.90 | 72.23 | |
| β(°) | 115.48 | 115.53 | 115.29 | 115.78 |
| Wavelength (Å) | 0.97877 | 0.9788 | 1.0332 | 0.97912 |
| Resolution (Å)a | 50-2.5 (2.59-2.5) | 50-2.5 (2.59-2.5) | 50-1.8 (1.86-1.8) | 30-2.0 (2.07-2.0) |
| Rsym | 12.6 (38.2) | 13.4 (43.2) | 4.6 (34.1) | 7.3 (26.3) |
| I/σI | 10.8 (3.8) | 9.7 (2.5) | 31.4 (4.7) | 13.0 (3.5) |
| Completeness (%) | 99.4 (99.1) | 99.1 (95.7) | 98.5 (96.6) | 96.9 (83.6) |
| Redundancy | 4.1 (3.9) | 3.9 (3.1) | 4.9 (4.9) | 2.9 (2.4) |
| Refinement | ||||
| Resolution (Å) | 50-1.8 (1.86-1.8) | 30-2.0 (2.07-2.0) | ||
| No. of reflections | 46591 | 35011 | ||
| Rwork / Rfree | 18.74 (22.07) | 20.89 (26.21) | ||
| No. of atoms | ||||
| Protein, ligand, water | 3746, 52, 456 | 3760, 92, 307 | ||
| Average B-factors | ||||
| Protein, AdoHcy, 6MP, water | 25.8, 17.3, -, 30.9 | 24.3, 14.7, 40.9, 29.6 | ||
| Rmsdb | ||||
| Bond lengths (Å) | 0.013 | 0.013 | ||
| Bond angles (°) | 1.440 | 1.461 | ||
| Ramachandran | ||||
| Most favored (%) | 89.1 | 92.8 | ||
| Additional allowed (%) | 10.7 | 7.2 | ||
| Disallowed (%) | 0.2 | 0.0 | ||
a
Numbers in parentheses refer to the highest resolution shell.
b
Rmsd, root mean square deviation.