4CDI

Crystal structure of AcrB-AcrZ complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-01-10
Detector	DECTRIS PILATUS 2M
Spacegroup name	H 3 2
Unit cell lengths	146.205, 146.205, 543.207
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.910 - 3.700
R-factor	0.34009
Rwork	0.339
R-free	0.36127
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c48
RMSD bond length	0.010
RMSD bond angle	1.398
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.890	3.990
High resolution limit [Å]	3.690	3.690
Rmerge	0.130	1.170
Number of reflections	23077
<I/σ(I)>	15.1	2.1
Completeness [%]	94.5	94.8
Redundancy	10.6	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	THE ACRBZ COMPLEX AT 10 MG ML-1 USING SAMPLE BUFFER. 9 MM N-OCTYL-BETA-D-THIOGLUCOPYRANOSIDE (90 MM) WAS MIXED WITH ACRBZ COMPLEX BEFORE THE CRYSTALLISATION TRIALS. THE ACRBZ CRYSTALS WERE GROWN AT 20 C USING THE HANGING-DROPLET VAPOUR DIFFUSION METHOD BY MIXING 4 MICROLITERS OF ACRBZ COMPLEX WITH 2 MICROLITERS OF RESERVOIR SOLUTION (100 MM TRICINE PH: 7.4, 50 MM LITHIUM SULPHATE, 5 MM CADMIUM CHLORIDE HYDRATE, 7 % PEG 3000, 10% GLYCEROL).
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	THE ACRBZ COMPLEX AT 10 MG ML-1 USING SAMPLE BUFFER. 9 MM N-OCTYL-BETA-D-THIOGLUCOPYRANOSIDE (90 MM) WAS MIXED WITH ACRBZ COMPLEX BEFORE THE CRYSTALLISATION TRIALS. THE ACRBZ CRYSTALS WERE GROWN AT 20 C USING THE HANGING-DROPLET VAPOUR DIFFUSION METHOD BY MIXING 4 MICROLITERS OF ACRBZ COMPLEX WITH 2 MICROLITERS OF RESERVOIR SOLUTION (100 MM TRICINE PH: 7.4, 50 MM LITHIUM SULPHATE, 5 MM CADMIUM CHLORIDE HYDRATE, 7 % PEG 3000, 10% GLYCEROL).