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	CSearch
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