4ELB

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	2010-11-30
Detector	Bruker Platinum 135
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	67.874, 135.444, 168.194
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.940 - 2.600
R-factor	0.2469
Rwork	0.243
R-free	0.30940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fl8
RMSD bond length	0.007
RMSD bond angle	1.078
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.600
Number of reflections	48511
<I/σ(I)>	14.8
Completeness [%]	100.0
Redundancy	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	298	16-22% PEG 3350, 0.2M CaCl2, 0.1M MES, +/- 3% glycerol, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 298K