4QFC

Co-crystal structure of compound 3 (4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2h-chromen-6-yl)ethyl]pyridazin-3(2h)-one) and FAD bound to human DAAO at 2.4A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-03
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	44.390, 60.930, 258.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.790 - 2.400
R-factor	0.179
Rwork	0.176
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cuk
RMSD bond length	0.013
RMSD bond angle	1.595
Data scaling software	XSCALE
Phasing software	MOLREP (11.1.03)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.096	0.486
Number of reflections	28446	366
<I/σ(I)>	12.25	3.2
Completeness [%]	99.6	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	289	protein at 2 mg/mL in 50mM sodium phosphate pH 6.6, 10uM FAD against 30%PEG2000MME, 0.1M POTASSIUM THIOCYANATE supplemented with 20% ethylene glycol as cryo-protectant, unique crystal ID 246094_h11, VAPOR DIFFUSION, SITTING DROP, temperature 289K