Table 1.
Data Collection and Refinement Statistics
| Data Collection | Doripenem Δ1-isomerζ |
Ertapenem Δ2-isomer |
Ertapenem Δ1-isomer |
|---|---|---|---|
| Resolution (Å) | 50.0-2.2 (2.32-2.20) |
50.0-1.30 (1.33-1.30) |
50.0-2.0 (2.07-2.00) |
| Completeness | 100% (100%) | 100.0% (100%) | 99.5 (99.9) |
| Redundancy | 7.6 (7.4) | 7.5 (5.7) | 4.4 (4.4) |
| I/sigma(I) | 3.8 (1.6) | 21.4 (1.8) | 9.8 (4.0) |
| Rmerge | 0.077 (0.47) | 0.057 (0.757) | 0.158 (0.373) |
| Space Group | P212121 | P212121 | P212121 |
| Unit cell (Å) |
a =49.989 b =68.068 c =75.792 α = β = γ = 90.0° |
a = 49.66 b = 67.92 c = 75.55 α = β = γ = 90.0° |
a =49.934 b =67.830 c =75.201 α = β = γ = 90.0° |
| Reflections | 13,695 (1,943) | 60,263 (4,388) | 17,920 (1,762) |
| Refinement Statistics | |||
| Rwork | 0.161 (0.176) | 0.147 (0.265) | 0.175 (0.191) |
| Rfree | 0.205 (0.237) | 0.176 (0.278) | 0.222 (0.281) |
| Average B-factors (Å2) | |||
| Protein | 6.97 | 10.49 | 6.09 |
| Adduct | 27.32 | 18.64 | 15.50 |
| Solvent | 17.51 | 32.64 | 14.36 |
| PO4 | 12.89 | 14.40 | 10.53 |
| RMS deviations | |||
| bonds (Å) | 0.010 | 0.010 | 0.012 |
| angles (°) | 1.204 | 1.428 | 1.386 |
| Ramachandra | Favored= 97.7% outliers= 0.0% |
Favored= 97.7% outliers= 0.0% |
Favored= 98.1% outliers= 0.0% |
| PDB accession code | 3IQA | 3M6B | 3M6H |
Values in parentheses are for the highest resolution bin.
ζ
This data processed using Mosflm