5QD5

Crystal structure of BACE complex with BMC009

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	CCD
Collection date	2006-01-05
Detector	RIGAKU SATURN 92
Spacegroup name	P 1 21 1
Unit cell lengths	82.013, 103.309, 99.795
Unit cell angles	90.00, 104.18, 90.00

Refinement procedure

Resolution	24.250 - 2.300
R-factor	0.178
Rwork	0.177
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.889
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	24.250
High resolution limit [Å]	2.300
Rmerge	0.074
Number of reflections	70565
Completeness [%]	98.4

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 XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC009 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 BMC009.