3FTW

Leukotriene A4 hydrolase in complex with fragments N-(pyridin-3-ylmethyl)aniline and acetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-30
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	78.311, 86.952, 99.528
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.850
R-factor	0.194
Rwork	0.192
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fh7
RMSD bond length	0.017
RMSD bond angle	1.535
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.136	0.895
Number of reflections	61752
<I/σ(I)>	6.9
Completeness [%]	97.2	76.2
Redundancy	4.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	13% PEG 8000, 100 mM Imidazole pH 6.5, 200 mM Na Acetate, 5 mM YbCl3, Soak with 20 mM N-(pyridin-3-ylmethyl)aniline, VAPOR DIFFUSION, SITTING DROP, temperature 289K