5QCQ

Crystal structure of BACE complex with BMC025

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	CCD
Collection date	2005-11-18
Detector	RIGAKU SATURN 92
Spacegroup name	P 1 21 1
Unit cell lengths	82.537, 103.062, 100.602
Unit cell angles	90.00, 103.64, 90.00

Refinement procedure

Resolution	48.880 - 1.970
R-factor	0.17
Rwork	0.167
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.845
Data scaling software	XSCALE
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	48.882
High resolution limit [Å]	1.971
Rmerge	0.061
Number of reflections	107921
Completeness [%]	93.5

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 IN WATER. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.5MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC025 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.8% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 1MM BMC025 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.