3CIB

Structure of BACE Bound to SCH727596

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	95
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9764
Spacegroup name	P 21 21 21
Unit cell lengths	86.677, 89.435, 131.446
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.720
Rwork	0.188
R-free	0.21600
RMSD bond length	0.009
RMSD bond angle	1.766
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.080	0.487
Number of reflections	101347
<I/σ(I)>	19	3.7
Completeness [%]	93.1	96.2
Redundancy	5.1	5.1

Crystallization Conditions

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