3RTN

Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Amino-6-o-tolylquinolin-3-yl)-N-cyclohexylpropanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Collection date	2008-04-24
Wavelength(s)	1
Spacegroup name	P 61 2 2
Unit cell lengths	103.365, 103.365, 170.197
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.700
R-factor	0.2227
Rwork	0.220
R-free	0.27110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.338
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.800
High resolution limit [Å]	2.700	5.770	2.700
Rmerge	0.074	0.034	0.448
Number of reflections	15436
<I/σ(I)>	13.6
Completeness [%]	99.9	99.8	99.8
Redundancy	9	8.1	9.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	293	20% (w/v) PEG 5000 monomethylethyl ether (MME), 200mM sodium citrate (pH 6.6) and 200mM sodium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K