5QDA

Crystal structure of BACE complex with BMC013

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	82.597, 104.059, 100.050
Unit cell angles	90.00, 104.66, 90.00

Refinement procedure

Resolution	41.990 - 2.100
R-factor	0.182
Rwork	0.181
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.899
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	41.985
High resolution limit [Å]	2.100
Rmerge	0.063
Number of reflections	93508
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 4-FOLD EXCESS OF BMC013 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