4CUZ
Crystal structure of S. aureus FabI in complex with NADPH and PT173
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-06-09 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.480, 109.180, 289.371 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.138 - 3.100 |
| R-factor | 0.2095 |
| Rwork | 0.207 |
| R-free | 0.25770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | CRYSTAL STRUCTURE OF S. AUREUS FABI IN COMPLEX WITH NADPH AND CG400549 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.053 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.310 | 3.270 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.100 | 0.490 |
| Number of reflections | 36439 | |
| <I/σ(I)> | 9.4 | 2.7 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 0.2 M LI2SO4, 20% PEG 3350, pH 8.0 |
