4XKX

Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-03-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	102.148, 102.148, 170.894
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.1941
Rwork	0.192
R-free	0.22810
Starting model (for MR)	4frk
RMSD bond length	0.008
RMSD bond angle	1.234
Data reduction software	DENZO
Data scaling software	SCALEPACK (1.98.5)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.058	0.034	0.538
Total number of observations	313689
Number of reflections	42531
<I/σ(I)>	20		3.08
Completeness [%]	85.9	99.4	43.5
Redundancy	7.4	7.5	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	298	20% polyethylene glycol 5000 MME, 200 mM ammonium iodide, 170 mM sodium citrate, pH 6.6, 3% dimethylsulfoxide, apo crystals soaked with 1 mM inhibitor for 4 h