3FUI

Leukotriene A4 hydrolase in complex with N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-04-21
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	78.221, 86.972, 99.408
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.184
Rwork	0.181
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fh7
RMSD bond length	0.014
RMSD bond angle	1.484
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	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.189	0.890
Number of reflections	33425
<I/σ(I)>	4.6
Completeness [%]	95.0	81.9
Redundancy	5.5	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, 100 mM Na Acetate, 5 mM YbCl3, crystal soaked with N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline, VAPOR DIFFUSION, SITTING DROP, temperature 289K