3BTI

crystal structure of QacR(E58Q) bound to berberine

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	171.480, 171.480, 94.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.690 - 2.850
R-factor	0.217
Rwork	0.217
R-free	0.27500
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.300
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]	77.600	2.930
High resolution limit [Å]	2.850	2.850
Rmerge	0.057	0.340
Number of reflections	33398
<I/σ(I)>	5.7	0.352
Completeness [%]	99.8	99.1
Redundancy	9	99.8

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