2QK5

Structure of BACE1 bound to SCH626485

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	95
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	86.485, 89.204, 131.147
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
Rwork	0.190
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.604
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.152	0.054	0.489
Number of reflections	69080
<I/σ(I)>	5
Completeness [%]	99.8	98.1	100

Crystallization Conditions

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