4D43
Crystal structure of S. aureus FabI in complex with NADP and 2-(2- chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol
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 | 89.180, 94.880, 94.900 |
| Unit cell angles | 98.45, 111.49, 97.30 |
Refinement procedure
| Resolution | 40.680 - 2.150 |
| R-factor | 0.17342 |
| Rwork | 0.170 |
| R-free | 0.23031 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4alk |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.742 |
| 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] | 40.680 | 2.270 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.110 | 0.420 |
| Number of reflections | 148864 | |
| <I/σ(I)> | 6 | 2.1 |
| Completeness [%] | 97.5 | 96.7 |
| Redundancy | 2.2 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 0.1 M NA/K-PHOSPHATE PH 6.5, 47% MPD |
