5QDD

Crystal structure of BACE complex with BMC020 hydrolyzed

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	2006-06-26
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	81.729, 102.670, 100.037
Unit cell angles	90.00, 104.28, 90.00

Refinement procedure

Resolution	45.370 - 2.000
R-factor	0.171
Rwork	0.170
R-free	0.18700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.849
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	45.367
High resolution limit [Å]	2.003
Rmerge	0.051
Number of reflections	105373
Completeness [%]	98.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	5	292	CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. 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 BMC020 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO, 10% H2O. CRYO-PROTECTANT WAS 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC020.