6C2I

Structure of Bace-1 (Beta-Secretase) in complex with : N-(3-((1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl)-5-methoxypyrazine-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2012-08-29
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 61 2 2
Unit cell lengths	101.952, 101.952, 172.155
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.990 - 1.950
R-factor	0.1588
Rwork	0.158
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.101	0.058	0.550
Total number of observations	195842
Number of reflections	35238	4180	2042
<I/σ(I)>	11.3
Completeness [%]	89.6	97.9	53.1
Redundancy	5.6	5.3	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20 % (w/v) PEG 5000 monomethylethyl ether (MME), 200 mM sodium citrate (pH 6.6) and 200 mM sodium iodide