5I3W

Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene inhibitor 2

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	2011-11-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 61 2 2
Unit cell lengths	101.660, 101.660, 172.357
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.150
R-factor	0.1818
Rwork	0.180
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.008
RMSD bond angle	1.260
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	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.136	0.053
Number of reflections	29496
<I/σ(I)>	13.6		2.1
Completeness [%]	99.9	98.9	99.9
Redundancy	13.9	13	12.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.6	298	20% polyethylene glycol 5000 MME, 200 mM ammonium iodide, 170 mM sodium citrate (pH 6.6), 3% DMSO