3UQW

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	2010-10-06
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	107.315, 131.544, 78.541
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.750 - 2.200
R-factor	0.171
Rwork	0.169
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b8l
RMSD bond length	0.029
RMSD bond angle	2.088
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.106	0.061	0.351
Number of reflections	28642
<I/σ(I)>	12.1
Completeness [%]	100.0	99.2	100
Redundancy	10.6	9.5	9.8

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