2WF3

Human BACE-1 in complex with 6-(ethylamino)-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-1, 3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	48.453, 76.868, 104.478
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.900 - 2.080
R-factor	0.16634
Rwork	0.164
R-free	0.21656
Structure solution method	OTHER
Starting model (for MR)	NONE
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.120
High resolution limit [Å]	2.080	2.080
Rmerge	0.110	0.440
Number of reflections	24009
<I/σ(I)>	15.8	3.6
Completeness [%]	99.8	99.5
Redundancy	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2