3UQX

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	2010-03-23
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	104.549, 128.280, 76.386
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.800 - 1.700
R-factor	0.16023
Rwork	0.159
R-free	0.18623
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b8l
RMSD bond length	0.031
RMSD bond angle	2.820
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	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.098	0.056	0.410
Number of reflections	63996
<I/σ(I)>	15.4
Completeness [%]	93.8	98.2	85.2
Redundancy	11.4	12.5	5.5

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