3W4I

Crystal Structure of human DAAO in complex with coumpound 8

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	CCD
Collection date	2009-04-22
Detector	ADSC QUANTUM 270
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	148.696, 181.529, 50.612
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.930 - 2.500
R-factor	0.23754
Rwork	0.236
R-free	0.27285
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.560
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	115.030	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.037	0.021	0.423
Number of reflections	46531
<I/σ(I)>	17.5
Completeness [%]	96.1	98.2	89.8
Redundancy	5.6	5.7	5.1

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