7DCZ

Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-08-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	101.958, 101.958, 171.653
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.300
R-factor	0.2152
Rwork	0.213
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.008
RMSD bond angle	1.172
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.143	0.063	0.427
Total number of observations	101918
Number of reflections	22465	1256	1056
<I/σ(I)>	7
Completeness [%]	92.6	90.2	90.1
Redundancy	4.5	5.1	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	293	0.1 M Na3-citrate pH 6.6, 0.2 M NH4I, 30%(w/v) PEG 5000 MME