4D45
Crystal structure of S. aureus FabI in complex with NADP and 5-bromo- 2-(4-chloro-2-hydroxyphenoxy)benzonitrile
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 | PIXEL |
Collection date | 2013-04-10 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 1 |
Unit cell lengths | 90.077, 95.168, 95.200 |
Unit cell angles | 98.43, 97.53, 111.47 |
Refinement procedure
Resolution | 46.580 - 2.150 |
R-factor | 0.17684 |
Rwork | 0.174 |
R-free | 0.22679 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4alk |
RMSD bond length | 0.012 |
RMSD bond angle | 1.682 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.580 | 2.270 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.100 | 0.560 |
Number of reflections | 152227 | |
<I/σ(I)> | 8.3 | 2.2 |
Completeness [%] | 98.2 | 97.6 |
Redundancy | 3.6 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 0.1 M NA/K-PHOSPHATE PH 6.5, 47% MPD |