5IE1

Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide

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	2008-06-04
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	102.494, 102.494, 169.348
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.587 - 2.298
R-factor	0.2156
Rwork	0.213
R-free	0.25430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In-house model
RMSD bond length	0.004
RMSD bond angle	0.821
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.380
High resolution limit [Å]	2.298	4.950	2.298
Rmerge	0.062	0.025	0.261
Number of reflections	23699
<I/σ(I)>	12.7
Completeness [%]	98.0	99.2	83
Redundancy	11.2	11.9	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% polyethylene glycol 5000 MME, 200 mM ammonium iodide, 170 mM sodium citrate (pH 6.6)