5QCR

Crystal structure of BACE complex with BMC026

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	95
Detector technology	CCD
Collection date	2003-07-31
Detector	MAR CCD 165 mm
Spacegroup name	P 1 21 1
Unit cell lengths	81.761, 102.757, 99.928
Unit cell angles	90.00, 103.28, 90.00

Refinement procedure

Resolution	46.520 - 2.200
R-factor	0.176
Rwork	0.173
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.981
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	46.520
High resolution limit [Å]	2.200
Rmerge	0.059
Number of reflections	81413
Completeness [%]	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop		292	CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS USING 1.0M UNBUFFERED AMMONIUM SULFATE AS PRECIPITANT. PROTEIN STOCK WAS BACE MUT46B BATCH IX 8.1MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL WITH A 4-FOLD EXCESS OF BMC026 ADDED FROM A 100MM STOCK SOLUTION IN DMSO. CRYO-PROTECTANT WAS 2.0M LI2SO4, 2%(V/V) PEG 400, 0.1M CITRATE PH 5.5, 0.5MM BMC026, 1% DMSO.