4DX7

Transport of drugs by the multidrug transporter AcrB involves an access and a deep binding pocket that are separated by a switch-loop

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-20
Detector	MARRESEARCH
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	145.943, 163.285, 245.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.093 - 2.253
R-factor	0.187
Rwork	0.185
R-free	0.22730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.153	49.153	2.390
High resolution limit [Å]	2.250	6.700	2.250
Rmerge	0.095	0.030	0.984
Number of reflections	274585
<I/σ(I)>	14.94	48.42	1.75
Completeness [%]	99.5	98.7	97.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	290	0.025M ADA, pH 6.5, 0.2M ammonium sulfate, 7.66% PEG 4000, 8.8% glycerol, 0.004M doxorubicin, VAPOR DIFFUSION, HANGING DROP, temperature 290K