4WTU

Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4-fluoro-xanthene inhibitor 22

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 61 2 2
Unit cell lengths	102.136, 102.136, 171.425
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.970 - 1.850
R-factor	0.1706
Rwork	0.169
R-free	0.19570
Starting model (for MR)	4frk
RMSD bond length	0.007
RMSD bond angle	1.228
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.6.0117)
Refinement software	REFMAC (5.6.0117)

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	0.088	0.038
Total number of observations	440197
Number of reflections	45811
<I/σ(I)>	15		2.3
Completeness [%]	100.0	99.8	100
Redundancy	9.6	9	9.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	298	21% PEG 5000 MME, 190 mM sodium citrate, 200 mM ammonium iodide