3BTC

crystal structure of QacR(E57Q) 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	171.440, 171.440, 94.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.650 - 2.900
R-factor	0.244
Rwork	0.244
R-free	0.28500
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]	76.800	3.120
High resolution limit [Å]	2.900	2.900
Rmerge	0.047	0.300
Number of reflections	31860
<I/σ(I)>	12.3	2.3
Completeness [%]	99.1	99.1
Redundancy	6	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	292	Ammonium sulphate, pH 5.00, VAPOR DIFFUSION, HANGING DROP, temperature 292K