3UQR

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	2011-03-21
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	107.514, 132.121, 163.393
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.061 - 3.056
R-factor	0.1943
Rwork	0.192
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b8l
RMSD bond length	0.009
RMSD bond angle	1.278
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.277	74.277	3.220
High resolution limit [Å]	3.056	9.660	3.060
Rmerge		0.029	0.344
Rmeas		0.033	0.466
Rpim		0.013	0.228
Total number of observations		9882	18589
Number of reflections	43268
<I/σ(I)>	16.5	44.8	3.1
Completeness [%]	96.5	99	80.1
Redundancy	6.4	6.4	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	1.0M Ammonium Sulfate, 0.1M Soldium Citrate, pH 5.0, vapor diffusion, hanging drop, temperature 293K