4ALL
Crystal structure of S. aureus FabI in complex with NADP and triclosan (P212121)
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 | 2009-08-19 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 83.520, 111.910, 111.640 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 79.040 - 2.800 |
| R-factor | 0.21645 |
| Rwork | 0.214 |
| R-free | 0.26240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qio |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.591 |
| 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] | 42.910 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.150 | 0.360 |
| Number of reflections | 22827 | |
| <I/σ(I)> | 6.49 | 2.51 |
| Completeness [%] | 87.2 | 89.6 |
| Redundancy | 5.25 | 5.16 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 0.1 M K/NA-PHOSPHATE PH 6.5, 35% MPD |
