5I3V

Crystal structure of BACE1 in complex with aminoquinoline compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 61 2 2
Unit cell lengths	102.953, 102.953, 170.381
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.620
R-factor	0.2102
Rwork	0.209
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.008
RMSD bond angle	1.273
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.620	3.490	1.620
Rmerge	0.067	0.028
Number of reflections	68266
<I/σ(I)>	21.8		2.26
Completeness [%]	100.0	99.9	100
Redundancy	16.1	15.5	13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.6	298	20% polyethylene glycol 5000 MME, 0.2 M ammonium iodide, 0.17 M sodium citrate (pH 6.6), 3% DMSO