3K5F

Human BACE-1 COMPLEX WITH AYH011

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	105
Detector technology	CCD
Collection date	2004-09-02
Detector	MAR CCD 165 mm
Wavelength(s)	0.97936
Spacegroup name	P 1 21 1
Unit cell lengths	82.651, 103.708, 101.818
Unit cell angles	90.00, 102.53, 90.00

Refinement procedure

Resolution	43.620 - 2.250
R-factor	0.212
Rwork	0.209
R-free	0.23200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.068	0.355
Number of reflections	74108
<I/σ(I)>	9.1
Completeness [%]	93.8	72
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	292	CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS 8.45MG/ML BACE IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 2-FOLD EXCESS OF INHIBITOR ADDED FROM A 10MM STOCK SOLUTION IN DMSO (4% DMSO IN DROP).CRYO-PROTECTANT WAS 22%(V/V) GLYCEROL, 78% (V/V) RESERVOIR SOLUTION., VAPOR DIFFUSION, temperature 292K