3BTJ

crystal structure of QacR(E58Q) 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	CCD
Collection date	2004-04-11
Detector	NOIR-1
Wavelength(s)	1.03
Spacegroup name	P 42 21 2
Unit cell lengths	171.900, 171.900, 94.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.880 - 2.980
R-factor	0.216
Rwork	0.216
R-free	0.26400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jt6
RMSD bond length	0.008
RMSD bond angle	1.200
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.700	3.120
High resolution limit [Å]	2.980	2.980
Rmerge	0.068	0.450
Number of reflections	29386
<I/σ(I)>	9.3	2.2
Completeness [%]	99.6	99.9
Redundancy	8	8

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