2Q7Q

Crystal structure of Alcaligenes faecalis AADH in complex with p-chlorobenzylamine.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Spacegroup name	P 21 21 21
Unit cell lengths	91.541, 96.762, 120.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.600
R-factor	0.166
Rwork	0.165
R-free	0.19300
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.371
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.080	0.070	0.454
Number of reflections	135347
<I/σ(I)>	20.9
Completeness [%]	95.4	97	88.8
Redundancy	3.2	3.3	3.1

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