4ELH

Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CAMD BEAMLINE GCPCC
Synchrotron site	CAMD
Beamline	GCPCC
Detector technology	CCD
Collection date	2011-08-15
Detector	MAR CCD 165 mm
Wavelength(s)	1.38
Spacegroup name	P 21 21 21
Unit cell lengths	68.350, 136.034, 168.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.784 - 2.103
R-factor	0.1948
Rwork	0.194
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fl8
RMSD bond length	0.007
RMSD bond angle	1.106
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall
Low resolution limit [Å]	43.800
High resolution limit [Å]	2.100
Rmerge	0.058
Number of reflections	90525
<I/σ(I)>	24.3
Completeness [%]	98.5
Redundancy	4.4

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