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