5QD6

Crystal structure of BACE complex with BMC004

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-01-17
Detector	MAR scanner 345 mm plate
Spacegroup name	P 1 21 1
Unit cell lengths	81.496, 102.545, 99.671
Unit cell angles	90.00, 104.07, 90.00

Refinement procedure

Resolution	27.600 - 2.510
R-factor	0.165
Rwork	0.163
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.942
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	27.603
High resolution limit [Å]	2.505
Rmerge	0.069
Number of reflections	52679
Completeness [%]	96.3

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 BMC004 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO, 10% H2O (1.8% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V) GLYCEROL, 1.8% DMSO, 1MM BMC004.