4ELE
Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Detector technology | CCD |
Collection date | 2010-11-01 |
Detector | Bruker Platinum 135 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.545, 136.302, 168.554 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.090 - 2.350 |
R-factor | 0.2 |
Rwork | 0.197 |
R-free | 0.25300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3fl8 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.106 |
Refinement software | PHENIX ((phenix.refine: 1.7.2_869)) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 29.100 |
High resolution limit [Å] | 2.350 |
Number of reflections | 64869 |
<I/σ(I)> | 10.2 |
Completeness [%] | 97.0 |
Redundancy | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.8 | 298 | 16-22% PEG 3350, 0.2M CaCl2, 0.1M MES, +/- 3% glycerol , pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 298K |