5QCX

Crystal structure of BACE complex with BMC007

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2004-07-22
Detector	MAR CCD 165 mm
Spacegroup name	P 1 21 1
Unit cell lengths	82.499, 104.052, 100.234
Unit cell angles	90.00, 103.90, 90.00

Refinement procedure

Resolution	55.620 - 2.200
R-factor	0.179
Rwork	0.178
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.921
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	55.623
High resolution limit [Å]	2.200
Rmerge	0.069
Number of reflections	83347
Completeness [%]	99.9

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 BMC007 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20%(V/V) 1,2-PROPANEDIOL, 80% (V/V) RESERVOIR SOLUTION.