4D88

Crystal Structure of Human Beta Secretase in Complex with NVP-BXQ490

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-02-12
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	48.876, 74.897, 104.579
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.290 - 1.700
R-factor	0.178
Rwork	0.176
R-free	0.21400
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	0.900
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CNX (2002)
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.890		1.770
High resolution limit [Å]	1.700	9.570	1.700
Rmerge	0.057	0.026	0.307
Number of reflections	42415	283	4306
<I/σ(I)>	22.27	52.61	6.18
Completeness [%]	98.6	97.3	89.6
Redundancy	7	5.97	6.53

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	292	15% PEG 1,500 in water, pH 5.2, vapor diffusion, hanging drop, temperature 292K