4D41
Crystal structure of S. aureus FabI in complex with NADP and 5-hexyl- 2-(4-nitrophenoxy)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 | 2012-06-09 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 1 |
Unit cell lengths | 89.440, 94.830, 94.800 |
Unit cell angles | 98.30, 111.35, 97.52 |
Refinement procedure
Resolution | 40.820 - 2.300 |
R-factor | 0.15521 |
Rwork | 0.152 |
R-free | 0.21287 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4alk |
RMSD bond length | 0.010 |
RMSD bond angle | 1.676 |
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] | 40.820 | 2.420 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.110 | 0.440 |
Number of reflections | 120978 | |
<I/σ(I)> | 6.1 | 2 |
Completeness [%] | 96.8 | 96.1 |
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 |