5QD0

Crystal structure of BACE complex withBMC006

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	2006-06-01
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	79.919, 102.374, 98.643
Unit cell angles	90.00, 104.69, 90.00

Refinement procedure

Resolution	46.170 - 2.600
R-factor	0.167
Rwork	0.165
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.924
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	46.168
High resolution limit [Å]	2.600
Rmerge	0.082
Number of reflections	47152
Completeness [%]	99.5

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 BMC006 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (2.0% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25% GLYCEROL, 1MM BMC006 AND 2.0% DMSO WAS USED AS CRYO-PROTECTANT.