4NZ9
Crystal Structure of FabI from S. aureus in complex with a novel benzimidazole inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-03-18 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.12 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 80.545, 61.034, 112.609 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.840 - 2.300 |
| R-factor | 0.22829 |
| Rwork | 0.226 |
| R-free | 0.27778 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3uic |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.173 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.310 |
| High resolution limit [Å] | 2.180 | 2.180 |
| Rmerge | 0.147 | |
| Number of reflections | 29318 | |
| <I/σ(I)> | 12.07 | |
| Completeness [%] | 99.0 | 93.5 |
| Redundancy | 7.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | 0.2M Lithium sulfate, 40% PEG400, 0.1M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
