3UDH

Crystal Structure of BACE with Compound 1

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	2008-04-10
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	74.803, 103.750, 99.593
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.030 - 1.700
R-factor	0.19826
Rwork	0.196
R-free	0.24137
Structure solution method	RIGID BODY REFINEMENT
RMSD bond length	0.011
RMSD bond angle	1.216
Data reduction software	d*TREK (9.6L)
Data scaling software	d*TREK (9.6L)
Phasing software	autoBUSTER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.030	46.029	1.770
High resolution limit [Å]	1.700	3.670	1.700
Rmerge	0.043	0.024	0.417
Number of reflections	41969
<I/σ(I)>	13.1	41.3	2.8
Completeness [%]	98.7	96.9	90.5
Redundancy	4.73	4.74	3.81

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	protein in sodium borate, pH 8.5, reservoir: 30% PEG200, 0.1 M sodium acetate, pH 5.2-5.4, VAPOR DIFFUSION, temperature 298K