3FUL

Leukotriene A4 hydrolase in complex with pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2006-08-17
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	78.337, 87.083, 99.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.390
R-factor	0.186
Rwork	0.183
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fh7
RMSD bond length	0.017
RMSD bond angle	1.589
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	2.490
High resolution limit [Å]	2.390	2.390
Rmerge	0.140	0.707
Number of reflections	27142
<I/σ(I)>	6.3
Completeness [%]	98.7	97
Redundancy	4.6	4.6

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, 100 mM Na Acetate, 5 mM YbCl3, crystal soaked with 25 mM pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone, VAPOR DIFFUSION, SITTING DROP, temperature 289K