6DHC

X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	81.987, 103.322, 100.959
Unit cell angles	90.00, 102.98, 90.00

Refinement procedure

Resolution	40.301 - 2.850
R-factor	0.1741
Rwork	0.172
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.867
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((1.10_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.380	2.900
High resolution limit [Å]	2.850	2.850
Rmerge	0.076	0.568
Rmeas	0.082	0.661
Rpim	0.042	0.336
Number of reflections	38398	3843
<I/σ(I)>	15.9	2.3
Completeness [%]	99.8	99.9
Redundancy	3.8	3.8
CC(1/2)	0.998	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.2 M MgSO4, 0.1 M Na citrate (pH varied from 5.0 to 6.0) and 16 % to 22 % PEG4000