3FUN

Leukotriene A4 hydrolase in complex with {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone

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	2006-08-22
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	78.534, 87.142, 99.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.580
R-factor	0.177
Rwork	0.176
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fh7
RMSD bond length	0.012
RMSD bond angle	1.384
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	1.640
High resolution limit [Å]	1.580	1.580
Rmerge	0.059	0.346
Number of reflections	93421
<I/σ(I)>	12.3
Completeness [%]	99.7	98.1
Redundancy	3.9	3.7

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 10 mM {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone, VAPOR DIFFUSION, SITTING DROP, temperature 289K