3DHB

1.4 Angstrom Structure of N-Acyl Homoserine Lactone Hydrolase with the Product N-Hexanoyl-L-Homoserine Bound at The Catalytic Metal Center

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2006-04-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	55.438, 55.583, 79.866
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.790 - 1.400
R-factor	0.144
Rwork	0.142
R-free	0.18409
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a7m
RMSD bond length	0.013
RMSD bond angle	1.619
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.640	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.053	0.512
Number of reflections	49268
<I/σ(I)>	14	2.4
Completeness [%]	97.0	90.6
Redundancy	6.9	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	Glycerol, Tris-HCl, PEG4000, MgCl2, N-Hexanoyl-L-homoserine lactone, Methanol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K