5QCY

Crystal structure of BACE complex with BMC008

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-04-28
Detector	MAR scanner 345 mm plate
Spacegroup name	P 1 21 1
Unit cell lengths	82.090, 102.873, 101.062
Unit cell angles	90.00, 103.90, 90.00

Refinement procedure

Resolution	17.420 - 2.150
R-factor	0.17
Rwork	0.169
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.907
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	17.423
High resolution limit [Å]	2.152
Rmerge	0.051
Number of reflections	88152
Completeness [%]	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop		292	CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC008 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO- PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC008.