4BNI
Crystal structure of S. aureus FabI in complex with NADP and 2-(2- aminophenoxy)-5-hexylphenol
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 | 90.470, 94.640, 94.850 |
Unit cell angles | 97.89, 112.98, 96.92 |
Refinement procedure
Resolution | 37.490 - 2.200 |
R-factor | 0.14958 |
Rwork | 0.147 |
R-free | 0.19962 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4alk |
RMSD bond length | 0.012 |
RMSD bond angle | 1.739 |
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 | 2.320 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.080 | 0.390 |
Number of reflections | 139578 | |
<I/σ(I)> | 6.5 | 2 |
Completeness [%] | 97.6 | 96.8 |
Redundancy | 2 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 0.1 M NA/K-PHOSPHATE PH 6.5, 45% MPD |