5QD3

Crystal structure of BACE complex with BMC010

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-09-21
Detector	MAR scanner 345 mm plate
Spacegroup name	P 1 21 1
Unit cell lengths	82.972, 104.667, 100.887
Unit cell angles	90.00, 104.31, 90.00

Refinement procedure

Resolution	71.350 - 2.460
R-factor	0.168
Rwork	0.164
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.905
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	71.346
High resolution limit [Å]	2.460
Rmerge	0.063
Number of reflections	60702
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 BMC010 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 BMC010 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.