2VA7

X-ray crystal structure of beta secretase complexed with compound 27

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 61 2 2
Unit cell lengths	102.687, 102.687, 168.340
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.460 - 2.200
R-factor	0.226
Rwork	0.223
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.015
RMSD bond angle	1.493
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	C-SEARCH
Refinement software	REFMAC (5.2.0019G)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.070	0.420
Number of reflections	25942
Completeness [%]	99.9	100
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1