3BTL

crystal structure of QacR(E58Q) bound to malachite green

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	171.790, 171.790, 94.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.830 - 2.900
R-factor	0.211
Rwork	0.211
R-free	0.26200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jt6
RMSD bond length	0.009
RMSD bond angle	1.100
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]	76.830	3.070
High resolution limit [Å]	2.900	2.900
Rmerge	0.055	0.289
Number of reflections	31835
<I/σ(I)>	8.9	0.3
Completeness [%]	99.0	99.9
Redundancy	9	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