3GR6
Crystal structure of the staphylococcus aureus enoyl-acyl carrier protein reductase (fabI) in complex with NADP and triclosan
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 4A |
| Synchrotron site | PAL/PLS |
| Beamline | 4A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-18 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 77.564, 118.438, 149.830 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.090 - 2.280 |
| R-factor | 0.20628 |
| Rwork | 0.203 |
| R-free | 0.26377 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pd3 |
| RMSD bond length | 0.026 |
| RMSD bond angle | 4.023 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.360 |
| High resolution limit [Å] | 2.280 | 2.280 |
| Rmerge | 0.120 | 0.130 |
| Number of reflections | 54851 | |
| <I/σ(I)> | 9.2 | 1.9 |
| Completeness [%] | 90.9 | 55 |
| Redundancy | 5.1 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 295 | 10~15% PEG 400, 0.1M TRIS PH 8.0, 4% GLYCEROL, 0.005mM NADP, 0.01mM Triclosan, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
