3EXO

Crystal structure of BACE1 bound to inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-10
Detector	MAR CCD 165 mm
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	104.433, 127.923, 76.671
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.880 - 2.100
R-factor	0.232
Rwork	0.229
R-free	0.29500
RMSD bond length	0.013
RMSD bond angle	1.482
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.105	0.032	0.471
Number of reflections	30130
<I/σ(I)>	16.347
Completeness [%]	98.9	96.8	99.9
Redundancy	4.9	4.9	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	1.5M Lithium Sulfate, 0.1M HEPES pH 7.5; crystals were soaked in 1.5M Lithium Sulfate, 0.1M Na Citrate, pH 5.0, 0.5mM inhibitor, VAPOR DIFFUSION, SITTING DROP, temperature 293K