4J1N
Crystal structures of FabI from F. tularensis in complex with novel inhibitors based on the benzimidazole scaffold
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-04-20 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.978 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 85.240, 123.320, 50.620 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.450 |
| R-factor | 0.24416 |
| Rwork | 0.242 |
| R-free | 0.28054 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3uic |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.099 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.000 | 2.520 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmerge | 0.110 | 0.675 |
| Number of reflections | 20080 | |
| <I/σ(I)> | 12.2 | 2.1 |
| Completeness [%] | 99.0 | 99 |
| Redundancy | 4.8 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 289 | 0.1M Sodium Acetate, 2.6M Ammonium sulfate, pH4.6, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
