4FRI

Crystal structure of BACE1 in complex with biarylspiro aminooxazoline 6

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	2008-02-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	101.461, 101.461, 170.689
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.2009
Rwork	0.197
R-free	0.24590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.008
RMSD bond angle	1.233
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.143	0.049	0.916
Number of reflections	23047
<I/σ(I)>	7.6
Completeness [%]	96.7	98.3	94.3
Redundancy	10.2	9.7	8.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	293	20% PEG 5000 monomethyl ether, 200 mM ammonium iodide, 180 mM sodium citrate (pH 6.6), VAPOR DIFFUSION, HANGING DROP, temperature 293K