3KN0

Structure of BACE bound to SCH708236

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	95
Detector technology	CCD
Collection date	2003-06-18
Detector	MAR CCD 165 mm
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	86.448, 89.741, 131.265
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.188
Rwork	0.188
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kmx
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNS

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	0.071	0.035	0.387
Number of reflections	86929
<I/σ(I)>	8.8
Completeness [%]	99.5	96.3	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			VAPOR DIFFUSION, HANGING DROP