6WNY

Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-13
Detector	RAYONIX MX-300
Wavelength(s)	0.990
Spacegroup name	P 61 2 2
Unit cell lengths	101.783, 101.783, 171.141
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.900 - 1.860
R-factor	0.1693
Rwork	0.168
R-free	0.20940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	proprietary structure
RMSD bond length	0.011
RMSD bond angle	1.036
Data scaling software	HKL-2000
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.860	4.010	1.860
Rmerge	0.066	0.027	0.913
Rmeas	0.071	0.030	0.990
Rpim	0.026	0.011	0.377
Number of reflections	44381	4677	4354
<I/σ(I)>	8.3
Completeness [%]	99.1	96.5	99.9
Redundancy	7.1	6.9	6.7
CC(1/2)		0.998	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	293	21% PEG 5000 MME, 190 mM ammonium iodide, 190 mM sodium citrate, 3% (v/v) DMSO