5QCT

Crystal structure of BACE complex with BMC001

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	96
Detector technology	CCD
Collection date	2004-02-19
Detector	MAR CCD 165 mm
Spacegroup name	P 1 21 1
Unit cell lengths	82.246, 104.634, 100.191
Unit cell angles	90.00, 103.38, 90.00

Refinement procedure

Resolution	44.180 - 2.050
R-factor	0.173
Rwork	0.170
R-free	0.19700
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]	44.179
High resolution limit [Å]	2.050
Rmerge	0.055
Number of reflections	103337
Completeness [%]	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	5.6	292	CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS USING 1.0M AMMONIUM PHOSPHATE, 0.1M NA CITRATE PH 5.6 AS PRECIPITANT. PROTEIN STOCK WAS BACE MUT46B BATCH X 8.3MG/ML IN 10MM TRIS-HCL PH 7. 25MM NACL, WITH A 4-FOLD EXCESS OF BMC001 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20% (V/V) 1,2-PROPANEDIOL, 80% RESERVOIR SOLUTION.