3RU1

Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide

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	2008-05-08
Wavelength(s)	1
Spacegroup name	P 61 2 2
Unit cell lengths	102.237, 102.237, 170.741
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.2266
Rwork	0.224
R-free	0.27930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.008
RMSD bond angle	1.131
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]	30.000	30.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.103	0.041	0.487
Number of reflections	23790
<I/σ(I)>	11.5
Completeness [%]	98.4	98.9	97.7
Redundancy	11.8	10.7	12.2

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