4D42
Crystal structure of S. aureus FabI in complex with NADP and 4-fluoro- 5-hexyl-2-phenoxyphenol
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 | 2010-09-27 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 1 |
Unit cell lengths | 90.350, 94.860, 94.900 |
Unit cell angles | 98.19, 97.22, 112.46 |
Refinement procedure
Resolution | 38.440 - 2.020 |
R-factor | 0.14698 |
Rwork | 0.145 |
R-free | 0.18541 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4alk |
RMSD bond length | 0.013 |
RMSD bond angle | 1.779 |
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] | 38.600 | 2.130 |
High resolution limit [Å] | 2.020 | 2.020 |
Rmerge | 0.060 | 0.380 |
Number of reflections | 181260 | |
<I/σ(I)> | 7.5 | 2 |
Completeness [%] | 97.8 | 97 |
Redundancy | 2 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 0.1 M NA/K-PHOSPHATE PH 6.45, 39% MPD |