3BT9

crystal structure of QacR(E57Q) bound to Dequalinium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2004-04-11
Detector	XENTRONICS
Wavelength(s)	1.03
Spacegroup name	P 42 21 2
Unit cell lengths	171.240, 171.240, 94.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	121.090 - 2.750
R-factor	0.24
Rwork	0.238
R-free	0.28800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jt6
RMSD bond length	0.009
RMSD bond angle	1.200
Data reduction software	CrystalClear
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	121.100	2.920
High resolution limit [Å]	2.750	2.750
Rmerge	0.045	0.330
Number of reflections	35494
<I/σ(I)>	15	1.5
Completeness [%]	96.0	99.1
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	ammonium sulphate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K