2HJB

Crystal structure of Alcaligenes faecalis AADH in complex with p-methoxybenzylamine

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
Collection date	2005-02-01
Detector	MAR CCD 165 mm
Wavelength(s)	0.93
Spacegroup name	P 21 21 21
Unit cell lengths	91.331, 96.602, 119.672
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.850
Rwork	0.170
R-free	0.23200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.363
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.084	0.360
Number of reflections	80214
<I/σ(I)>	12.7
Completeness [%]	88.9	89.3
Redundancy	3.1	2.7

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