1GQG

Quercetin 2,3-dioxygenase in complex with the inhibitor diethyldithiocarbamate

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	1999-04-15
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	108.939, 55.646, 123.863
Unit cell angles	90.00, 98.26, 90.00

Refinement procedure

Resolution	19.920 - 1.700
R-factor	0.162
Rwork	0.161
R-free	0.18400 *
Structure solution method	OTHER
RMSD bond length	0.009
RMSD bond angle	1.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.062	0.173
Total number of observations	637059 *
Number of reflections	148198
<I/σ(I)>	18.1	4.5
Completeness [%]	91.1 *	69.4
Redundancy	4.3	2.5

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, 10 MM NA DIETHYLDITHIOCARBAMATE

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
6	1	reservoir	DDC	10 (mM)