4DV9

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 315
Wavelength(s)	0.97907
Spacegroup name	C 2 2 21
Unit cell lengths	105.528, 128.846, 76.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.320 - 2.076
R-factor	0.1735
Rwork	0.172
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.076
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.320	35.320	2.190
High resolution limit [Å]	2.076	6.560	2.080
Rmerge		0.048	0.281
Rmeas		0.056	0.328
Rpim		0.023	0.143
Total number of observations		6321	22713
Number of reflections	31388
<I/σ(I)>	16.8	29	7.5
Completeness [%]	98.1	94.6	97.9
Redundancy	6.6	6.1	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.7M Li2SO4, 100mM HEPES, 25% PEG3350, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K