3W4K

Crystal Structure of human DAAO in complex with coumpound 13

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-04-22
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	149.663, 182.463, 50.844
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.950 - 2.860
R-factor	0.2392
Rwork	0.233
R-free	0.34410
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	d*TREK (7.1SSI)
Data scaling software	d*TREK (7.1SSI)
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.120	48.120	2.960
High resolution limit [Å]	2.860	6.160	2.860
Rmerge	0.179	0.073	0.519
Total number of observations		13175	11291
Number of reflections	31226
<I/σ(I)>	4.3	8.8	1.6
Completeness [%]	94.1	91.1	95.5
Redundancy	3.63	3.8	3.55

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop vapor diffusion	8	298	10-15% (w/v) PEG 4000, 0.1M sodium citrate pH8.0, 0.2M ammonium dihydrogen phosphate, 10% (v/v) glycerol, sitting drop vapor diffusion, temperature 298K