4D45
Crystal structure of S. aureus FabI in complex with NADP and 5-bromo- 2-(4-chloro-2-hydroxyphenoxy)benzonitrile
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 | PIXEL |
| Collection date | 2013-04-10 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 1 |
| Unit cell lengths | 90.077, 95.168, 95.200 |
| Unit cell angles | 98.43, 97.53, 111.47 |
Refinement procedure
| Resolution | 46.580 - 2.150 |
| R-factor | 0.17684 |
| Rwork | 0.174 |
| R-free | 0.22679 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4alk |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.682 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.580 | 2.270 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.100 | 0.560 |
| Number of reflections | 152227 | |
| <I/σ(I)> | 8.3 | 2.2 |
| Completeness [%] | 98.2 | 97.6 |
| Redundancy | 3.6 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 0.1 M NA/K-PHOSPHATE PH 6.5, 47% MPD |
