2HXC

Crystal structure of the benzylamine complex of aromatic amine dehydrogenase in N-semiquinone form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2006-04-10
Detector	MAR CCD 165 mm
Wavelength(s)	0.9
Spacegroup name	P 1 21 1
Unit cell lengths	70.792, 88.593, 79.989
Unit cell angles	90.00, 90.30, 90.00

Refinement procedure

Resolution	15.000 - 1.450
Rwork	0.147
R-free	0.17200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.282
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.596	1.530
High resolution limit [Å]	1.450	1.450
Rmerge	0.061	0.350
Total number of observations		90757
Number of reflections	173851
<I/σ(I)>	8	2.1
Completeness [%]	99.7	100
Redundancy	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	PEG 2000 MME, Ammonium Sulphate, Sodium Cacodylate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K