4RCF

Crystal structure of BACE1 in complex with 2-aminooxazoline 4-fluoroxanthene inhibitor 49

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	93
Detector technology	CCD
Collection date	2013-11-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97741
Spacegroup name	P 61 2 2
Unit cell lengths	102.262, 102.262, 170.306
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.780
R-factor	0.2039
Rwork	0.203
R-free	0.22890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.225
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.840
High resolution limit [Å]	1.780	3.830	1.780
Rmerge	0.078	0.032
Number of reflections	51023
<I/σ(I)>	24.8
Completeness [%]	99.8	99.6	99.6
Redundancy	14.2	13.3	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.6	298	21% polyethylene glycol 5000 monomethyl ether, 200 mM ammonium iodide, 180 mM sodium citrate, pH 6.6, VAPOR DIFFUSION, temperature 298K