3RVI

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Detector technology	CCD
Collection date	2008-08-28
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 61 2 2
Unit cell lengths	103.124, 103.124, 170.326
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.650
R-factor	0.2227
Rwork	0.221
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.031
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.740
High resolution limit [Å]	2.650	5.670	2.650
Rmerge	0.090	0.043	0.491
Number of reflections	15352
<I/σ(I)>	9.4
Completeness [%]	94.5	90.5	96.4
Redundancy	9.8	9.3	9.7

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