4QFD

Co-crystal structure of compound 2 (3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid) and FAD bound to human DAAO at 2.85A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.12709
Spacegroup name	P 32 2 1
Unit cell lengths	86.490, 86.490, 187.970
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.910 - 2.850
R-factor	0.25
Rwork	0.248
R-free	0.28700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cuk
RMSD bond length	0.006
RMSD bond angle	1.104
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.920
High resolution limit [Å]	2.850	2.850
Rmerge	0.069	0.728
Number of reflections	19576	186
<I/σ(I)>	21.76	3.2
Completeness [%]	99.1	99.8
Redundancy	6.6	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	289	DAAO AT 2 MG/ML IN 50 MM SODIUM PHOSPHATE PH 6.6, 10 UM FAD INCUBATED WITH 5-FOLD EXCESS OF SEP-0374036 OVERNIGHT AT 277 K, CRYSTALLIZED AGAINST 13.6% PEG3350, 0.1 M TRIS PH 7.4, 150 MM POTASSIUM CITRATE TRIBASIC AND 20 MM GLYCEROL AS CRYO-PROTECTANT, CRYSTAL TRACKING ID 241709B5, UNIQUE PUCK ID XSS6-4, VAPOR DIFFUSION, SITTING DROP, temperature 289K