4ELF

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	RIGAKU RUH3R
Detector technology	IMAGE PLATE
Collection date	2010-11-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	68.270, 136.120, 168.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.552 - 2.300
R-factor	0.2313
Rwork	0.228
R-free	0.28980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fl8
RMSD bond length	0.012
RMSD bond angle	1.197
Data reduction software	d*TREK
Data scaling software	SCALA
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall
Low resolution limit [Å]	37.000
High resolution limit [Å]	2.300
Rmerge	0.040
Number of reflections	67586
<I/σ(I)>	10.5
Completeness [%]	95.8
Redundancy	2.5

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