Table 1.
Data collection and refinement statistics
| EcFAAL | LpFAAL | LpFAAL-PPi | |
|---|---|---|---|
| PDB ID | 3GQW | 3KXW | 3LNV |
| Data collection statistics | |||
| Wavelength (Å) | 0.9795 | 0.9795 | 0.9795 |
| Resolution (Å) | 50-3.00 | 50-1.85 | 50-2.0 |
| Outershell Resolution (Å) | 2.95-3.00 | 1.79-1.85 | 1.95-2.0 |
| Space group | P212121 | P21 | P212121 |
| Cell dimensions (Å) | 91.47,118.34,137.97 | 48.59,112.7,67.73 | 70.19,78.24,108.39 |
| (°) | 90.0, 90.0, 90. | 90.0, 104.84, 90.0 | 90.0, 90.0, 90.0 |
| Number of molecules/asymmetric unit | 2 | 1 | 1 |
| Redundancy (overall/outermost shell) | 7.1 (6.5) | 2.5 (2.3) | 13.0 (12.8) |
| I/σ(I) (overall/outermost shell) | 10.7 (2.7) | 10.9 (4.0) | 20.8 (3.7) |
| Rmerge (overall/outermost shell) | 0.198 (0.648) | 0.075 (0.213) | 0.141 (0.73) |
| Completeness (%) (ovrall/outmost shell) | 99.7 (98.9) | 89.8 (97.2) | 100.0 (99.9) |
| No. of Reflections | 30715 | 54,877 | 41,113 |
| Refinement statistics | |||
| Resolution range (Å) | 50-3.00 | 31.43-1.85 | 50-2.00 |
| No. of reflections | 30439 | 54,241 | 41038 |
| Completeness (work+test)(%) | 99.22 | 90.56 | 99.97 |
| R factor (%) | 19.27 | 18.94 | 19.34 |
| R free (%) | 25.03 | 22.89 | 24.43 |
| No. of protein atoms | 8573 | 4571 | 4525 |
| No. of water molecules | 87 | 611 | 388 |
| No of ligand atoms | 72 | 36 | 45 |
| Mean B value (overall, Å2) | 32.54 | 19.56 | 22.82 |
| rmsd bonds (Å) | 0.07 | 0.014 | 0.01 |
| rmsd angles (degrees) | 1.008 | 1.42 | 1.27 |
| Ramachandran plot analysis: | |||
| Most favored region (additionally allowed) (%) | 93.90 (5.00) | 95.85 (2.89) | 95.46 (3.27) |
| Disallowed region (%) | 1.09 | 2.89 | 1.27 |