4IVT

Crystal structure of BACE1 with its inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	104.690, 128.840, 76.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.247 - 1.600
R-factor	0.17
Rwork	0.169
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b8l
RMSD bond length	0.006
RMSD bond angle	1.149
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.250		1.700
High resolution limit [Å]	1.600	4.770	1.600
Rmerge	0.124	0.101	0.388
Rmeas		0.110	0.419
Number of reflections	68689	2730	10953
<I/σ(I)>	10.65	18.15	4.35
Completeness [%]	99.8	98.6	99.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.6M Li2SO4, 100mM HEPES, 25% PEG3350, pH 7.5, vapor diffusion, hanging drop, temperature 293K