2OIZ

Crystal Structure of the Tryptamine-Derived (Indol-3-Acetamide)-TTQ Adduct of Aromatic Amine Dehydrogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	70.944, 88.705, 80.222
Unit cell angles	90.00, 90.36, 90.00

Refinement procedure

Resolution	15.000 - 1.050
R-factor	0.118
Rwork	0.117
R-free	0.14100
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.585
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0011)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.070
High resolution limit [Å]	1.050	1.050
Rmerge	0.064	0.463
Number of reflections	383635
<I/σ(I)>	16.5	1.9
Completeness [%]	83.6	73
Redundancy	2.6	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	292	PEG 2000 MME, AMMONIUM SULPHATE, SODIUM CACODYLATE, TRYPTAMINE, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K