1H1M

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	109.272, 55.377, 123.929
Unit cell angles	90.00, 98.33, 90.00

Refinement procedure

Resolution	50.000 * - 1.900
Rwork	0.154
R-free	0.20000 *
Structure solution method	OTHER
RMSD bond length	0.009 *
RMSD bond angle	1.350 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.085	0.378 *
Number of reflections	111775
<I/σ(I)>	12	2.9
Completeness [%]	96.7	94.8
Redundancy	2.4	2.25

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6 *		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