Table 1.
Crystallographic Data
| DDAH-1•4 | C274S•4 | |
|---|---|---|
| PDB code | XXXX | XXXX |
| Space group | P21 | P21 |
| Cell constants | a=47.0, b=80.9, c=74.1 Å, β=90.1° | a=47.2, b=79.6, c=73.6 Å, β=89.6° |
| Resolution (Å) | 20.-2.5 (2.54–2.50)[a] | 20.-2.5 (2.54–2.50) |
| Rmerge (%) | 0.140 (0.575) | 0.100 (0.477) |
| <I/σI> | 5.9 (2.0) | 9.2 (2.5) |
| Completeness (%) | 97.4 (99.8) | 92.0 (95.8) |
| Unique reflections | 18,983 | 18,125 |
| Redundancy | 3.4 | 3.1 |
| Wavelength | 1.5418 | 1.0 |
| # of molecules per asymmetric unit | 2 | 2 |
| # of residues | 548 | 550 |
| # of protein atoms | 4184 | 4089 |
| # of ligand atoms | 30 | 30 |
| # of solvent atoms | 49 | 137 |
| Rworking | 0.212 | 0.228 |
| Rfree | 0.308 | 0.305 |
| Average B factor for protein atoms (Å2) | 37.2 | 38.8 |
| Average B factor for ligand atoms (Å2) | 37.4 | 27.7 |
| Average B factor for solvent atoms (Å) | 32.5 | 31.6 |
| rms deviation from ideality | ||
| bonds (Å) | 0.008 | 0.007 |
| angles (°) | 1.195 | 1.433 |
| Ramachandran plot | ||
| % of residues in favored region | 93.7 | 91.9 |
| % of residues in additional allowed region | 6.3 | 8.1 |
[a]
Values in parentheses correspond to highest resolution shell