7D2V

Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide

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	2013-11-12
Detector	RIGAKU
Wavelength(s)	1.54178
Spacegroup name	P 61 2 2
Unit cell lengths	102.720, 102.720, 170.591
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.2102
Rwork	0.206
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.008
RMSD bond angle	1.233
Data reduction software	Aimless
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.098	0.538
Number of reflections	31499	31499
<I/σ(I)>	16.4
Completeness [%]	99.4
Redundancy	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2 M sodium citrate tribasic pH 6.5, 0.2 M ammonium iodide, 19.5% w/v PEG 5000MME