3W9J

Structural basis for the inhibition of bacterial multidrug exporters

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-27
Detector	RAYONIX MX225HE
Wavelength(s)	0.9
Spacegroup name	P 1
Unit cell lengths	126.204, 137.034, 152.275
Unit cell angles	85.75, 68.93, 87.39

Refinement procedure

Resolution	42.190 - 3.150
R-factor	0.2062
Rwork	0.202
R-free	0.27880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v50
RMSD bond length	0.010
RMSD bond angle	1.729
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	3.200
High resolution limit [Å]	3.150	8.550	3.150
Rmerge	0.091	0.036	0.630
Number of reflections	160614
<I/σ(I)>	10.8
Completeness [%]	98.8	91	98.8
Redundancy	3.9	3.6	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	50mM Na Acetate-HCl pH5.0, 300mM NaCl, 25% PEG400, 32ug/ml ABI-PP, VAPOR DIFFUSION, SITTING DROP, temperature 298K