4D44
Crystal structure of S. aureus FabI in complex with NADP and 5-ethyl- 4-fluoro-2-((2-fluoropyridin-3-yl)oxy)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 | 2011-09-22 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 1 |
| Unit cell lengths | 89.970, 94.740, 94.800 |
| Unit cell angles | 98.06, 97.38, 112.18 |
Refinement procedure
| Resolution | 33.640 - 1.800 |
| R-factor | 0.14184 |
| Rwork | 0.140 |
| R-free | 0.17029 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4alk |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.873 |
| 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] | 33.640 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.070 | 0.620 |
| Number of reflections | 254237 | |
| <I/σ(I)> | 11.4 | 2.3 |
| Completeness [%] | 97.5 | 96.4 |
| Redundancy | 4 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 0.1 M NA/K-PHOSPHATE PH 6.5, 41% MPD |
