4TRY

Structure of BACE1 complex with a HEA-type inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-27
Detector	RAYONIX MX300HE
Wavelength(s)	0.90000
Spacegroup name	P 1 21 1
Unit cell lengths	82.326, 102.618, 101.287
Unit cell angles	90.00, 103.53, 90.00

Refinement procedure

Resolution	49.180 - 2.750
R-factor	0.183
Rwork	0.179
R-free	0.25170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qp8
RMSD bond length	0.013
RMSD bond angle	1.695
Data reduction software	SCALEPACK
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.750	7.460	2.750
Rmerge	0.091	0.034	0.759
Total number of observations	172450
Number of reflections	42426
<I/σ(I)>	9.1
Completeness [%]	100.0	99.6	100
Redundancy	4.1	3.9	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	100mM Sodium citrate pH5.0, 200mM Ammonium sulfate, 22% v/v PEG 10000