5QCV

Crystal structure of BACE complex with BMC023

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	105
Detector technology	CCD
Collection date	2004-09-02
Detector	MAR CCD 165 mm
Spacegroup name	P 1 21 1
Unit cell lengths	82.485, 104.384, 99.932
Unit cell angles	90.00, 104.08, 90.00

Refinement procedure

Resolution	40.000 - 2.250
R-factor	0.184
Rwork	0.182
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.951
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	40.003
High resolution limit [Å]	2.250
Rmerge	0.060
Number of reflections	76362
Completeness [%]	98.0

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. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 3.8-FOLD EXCESS OF BMC012-AA-3 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20%(V/V) GLYCEROL, 80% (V/V) RESERVOIR SOLUTION