5QD1

Crystal structure of BACE complex with BMC011

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-09-24
Detector	MAR scanner 345 mm plate
Spacegroup name	P 1 21 1
Unit cell lengths	82.849, 104.217, 100.832
Unit cell angles	90.00, 104.37, 90.00

Refinement procedure

Resolution	80.260 - 2.400
R-factor	0.166
Rwork	0.163
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.910
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	80.257
High resolution limit [Å]	2.400
Rmerge	0.061
Number of reflections	64959
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 IN WATER. PROTEIN STOCK WAS BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC011 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 1MM BMC011 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.