3LPK

Structure of BACE Bound to SCH747123

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	95
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	86.511, 89.934, 131.145
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.930
Rwork	0.198
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.452
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]	20.000	20.000	1.960
High resolution limit [Å]	1.930	5.210	1.930
Rmerge	0.074	0.028	0.488
Number of reflections	77208
<I/σ(I)>	8.4
Completeness [%]	99.6	95.7	99.9

Crystallization Conditions

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