5QD7

Crystal structure of BACE complex with BMC014

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2006-08-25
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	81.752, 103.186, 100.144
Unit cell angles	90.00, 104.44, 90.00

Refinement procedure

Resolution	58.240 - 2.120
R-factor	0.167
Rwork	0.165
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.885
Data scaling software	XSCALE
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	58.239
High resolution limit [Å]	2.120
Rmerge	0.048
Number of reflections	91075
Completeness [%]	99.8

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 BMC014 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% (V/V) GLYCEROL, 1.0MM BMC014 WAS USED AS CRYO-PROTECTANT.