1H1I

CRYSTAL STRUCTURE OF QUERCETIN 2,3-DIOXYGENASE ANAEROBICALLY COMPLEXED WITH THE SUBSTRATE QUERCETN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	109.298, 55.745, 124.163
Unit cell angles	90.00, 98.39, 90.00

Refinement procedure

Resolution	20.000 * - 1.750
R-factor	0.1501 *
Rwork	0.148
R-free	0.18900 *
Structure solution method	OTHER
RMSD bond length	0.007 *
RMSD bond angle	1.230 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	1.760
High resolution limit [Å]	1.750	1.750
Rmerge	0.062	0.250
Number of reflections	148198
<I/σ(I)>	28.2	3.6
Completeness [%]	99.4 *	69.4
Redundancy	4.3	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2		HANGING DROP, 21-23% 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	15 (mg/ml)
2	1	drop	MES	50 (mM)	pH6.0
3	1	reservoir	PEG8000	21-23 (%(w/v))
4	1	reservoir	ammonium sulfate	200 (mM)
5	1	reservoir	sodium citrate	100 (mM)	pH5.2