3AOA

Structures of the multidrug exporter AcrB reveal a proximal multisite drug-binding pocket

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	2010-02-15
Detector	RAYONIX MX225HE
Wavelength(s)	0.9000
Spacegroup name	C 1 2 1
Unit cell lengths	226.533, 134.438, 162.783
Unit cell angles	90.00, 97.73, 90.00

Refinement procedure

Resolution	49.300 - 3.350
R-factor	0.27419
Rwork	0.271
R-free	0.32582
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dhh
RMSD bond length	0.013
RMSD bond angle	1.580
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]	50.000	50.000	3.410
High resolution limit [Å]	3.350	9.080	3.350
Rmerge	0.063	0.026	0.373
Number of reflections	68812
<I/σ(I)>	14.6
Completeness [%]	99.4	89.7	100
Redundancy	7.6	6.9	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	298	20mM sodium phosphate, 100mM NaCl, 14 %(w/v) PEG 4000, pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 298K