1JUH

Crystal Structure of Quercetin 2,3-dioxygenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-11-27
Detector	MAR scanner 345 mm plate
Spacegroup name	P 1 21 1
Unit cell lengths	108.550, 55.780, 123.680
Unit cell angles	90.00, 98.31, 90.00

Refinement procedure

Resolution	50.000 * - 1.600
R-factor	0.162
Rwork	0.162
R-free	0.18900
Structure solution method	MIRAS
RMSD bond length	0.009
RMSD bond angle	1.480 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *	1.620
High resolution limit [Å]	1.600 *	1.580
Rmerge	0.041 *	0.383 *
Number of reflections	234572
<I/σ(I)>	11.6	1.5
Completeness [%]	95.0 *	90 *
Redundancy	9.6 *	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6 *		HANGING DROP, 22-26% PEG 8000, 200 MM AMMONIUM SULFATE, 100 MM CITRATE BUFFER, PH 5.2

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12-15 (mg/ml)
2	1	drop	MES	20 (mM)	pH6.0
3	1	reservoir	PEG8000	22-26 (%(w/v))
4	1	reservoir	ammonium sulfate	200 (mM)
5	1	reservoir	citrate	100 (mM)	pH5.2