4IVS

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	2012-02-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	104.883, 129.376, 77.249
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.388 - 2.636
R-factor	0.1734
Rwork	0.171
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b8l
RMSD bond length	0.009
RMSD bond angle	1.251
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.390		2.550
High resolution limit [Å]	2.400	7.110	2.400
Rmerge	0.156	0.035	0.703
Rmeas		0.042	0.824
Number of reflections	39572	1497	6247
<I/σ(I)>	12.89	26.52	4.99
Completeness [%]	99.4	97.6	97.3

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