2AGX

Crystal structure of the Schiff base intermediate in the reductive half-reaction of aromatic amine dehydrogenase (AADH) with tryptamine. P212121 form

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
Wavelength(s)	0.8
Spacegroup name	P 21 21 21
Unit cell lengths	90.372, 96.194, 120.321
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.200
R-factor	0.162
Rwork	0.159
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	substrate-free AADH coordinates
RMSD bond length	0.012
RMSD bond angle	1.309
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.100	0.332
Number of reflections	49153
<I/σ(I)>	12.6	28
Completeness [%]	91.0	75
Redundancy	4.7

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