2AGY

Crystal structure of the Schiff base intermediate in the reductive half-reaction of aromatic amine dehydrogenase (AADH) with tryptamine. Monoclinic form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	0.93
Spacegroup name	P 1 21 1
Unit cell lengths	70.703, 88.373, 79.709
Unit cell angles	90.00, 90.19, 90.00

Refinement procedure

Resolution	15.000 - 1.100
R-factor	0.144
Rwork	0.144
R-free	0.16300
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.290
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.140
High resolution limit [Å]	1.100	1.100
Rmerge	0.061	0.510
Number of reflections	357148
<I/σ(I)>	11.1	1.5
Completeness [%]	92.0	82
Redundancy	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	292	PEG 2000 MME, ammonium sulphate, sodium cacodylate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K