4D42
Crystal structure of S. aureus FabI in complex with NADP and 4-fluoro- 5-hexyl-2-phenoxyphenol
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 | 2010-09-27 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 1 |
| Unit cell lengths | 90.350, 94.860, 94.900 |
| Unit cell angles | 98.19, 97.22, 112.46 |
Refinement procedure
| Resolution | 38.440 - 2.020 |
| R-factor | 0.14698 |
| Rwork | 0.145 |
| R-free | 0.18541 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4alk |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.779 |
| 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] | 38.600 | 2.130 |
| High resolution limit [Å] | 2.020 | 2.020 |
| Rmerge | 0.060 | 0.380 |
| Number of reflections | 181260 | |
| <I/σ(I)> | 7.5 | 2 |
| Completeness [%] | 97.8 | 97 |
| Redundancy | 2 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 0.1 M NA/K-PHOSPHATE PH 6.45, 39% MPD |
