3UQP

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	2011-07-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97915
Spacegroup name	C 2 2 21
Unit cell lengths	104.390, 128.060, 76.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.456 - 1.770
R-factor	0.1659
Rwork	0.165
R-free	0.18910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b8l
RMSD bond length	0.007
RMSD bond angle	1.114
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.456		1.820
High resolution limit [Å]	1.770	7.920	1.770
Rmerge	0.081	0.030	0.495
Rmeas		0.033	0.553
Number of reflections	43705	463	3370
<I/σ(I)>	13.3	40.38	2.82
Completeness [%]	87.4	73.1	92

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.7M Li2SO4, 100mM HEPES, pH 7.5, vapor diffusion, hanging drop, temperature 293K