4D41
Crystal structure of S. aureus FabI in complex with NADP and 5-hexyl- 2-(4-nitrophenoxy)phenol
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 | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 1 |
| Unit cell lengths | 89.440, 94.830, 94.800 |
| Unit cell angles | 98.30, 111.35, 97.52 |
Refinement procedure
| Resolution | 40.820 - 2.300 |
| R-factor | 0.15521 |
| Rwork | 0.152 |
| R-free | 0.21287 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4alk |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.676 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.820 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.110 | 0.440 |
| Number of reflections | 120978 | |
| <I/σ(I)> | 6.1 | 2 |
| Completeness [%] | 96.8 | 96.1 |
| Redundancy | 2.2 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 0.1 M NA/K-PHOSPHATE PH 6.5, 47% MPD |
