5I3X

Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 61 2 2
Unit cell lengths	101.590, 101.590, 174.626
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.850
R-factor	0.1781
Rwork	0.176
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.008
RMSD bond angle	1.258
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.113	0.048	0.801
Number of reflections	46126
<I/σ(I)>	11.3		2.29
Completeness [%]	99.9	99.8	99.6
Redundancy	7.2	6.8	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	298	1.5 M ammonium sulfate, 0.2 M lithium chloride, 0.1 M MES (pH 6.0)