5QCP

Crystal structure of BACE complex with BMC018

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-09-19
Detector	MAR scanner 345 mm plate
Spacegroup name	P 1 21 1
Unit cell lengths	82.014, 103.364, 100.120
Unit cell angles	90.00, 103.70, 90.00

Refinement procedure

Resolution	19.390 - 2.450
R-factor	0.166
Rwork	0.164
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.067
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	97.271
High resolution limit [Å]	2.450
Rmerge	0.062
Number of reflections	59766
Completeness [%]	99.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	5	292	CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XIII 8.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC018 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25%(V/V) GLYCEROL, 2.0% DMSO, 1MM BMC018.