3RSV

Structure of Bace-1 (Beta-Secretase) in complex with (R)-3-(2-amino-6-o-tolylquinolin-3-yl)-N-((R)-2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-methylpropanamide

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	2010-10-18
Wavelength(s)	1
Spacegroup name	P 61 2 2
Unit cell lengths	103.420, 103.420, 169.535
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.2199
Rwork	0.218
R-free	0.25029
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.009
RMSD bond angle	1.152
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.500
Number of reflections	18046
Completeness [%]	99.3

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