5QDC

Crystal structure of BACE complex with BMC019 hydrolyzed

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2006-05-12
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	82.008, 102.635, 100.500
Unit cell angles	90.00, 104.20, 90.00

Refinement procedure

Resolution	41.530 - 2.100
R-factor	0.172
Rwork	0.171
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.875
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	41.525
High resolution limit [Å]	2.100
Rmerge	0.052
Number of reflections	93941
Completeness [%]	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	5	292	CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XIV 7.4MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC019 ADDED FROM A 50MM STOCK SOLUTION IN DMSO. CRYO-PROTECTANT WAS 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC019.