5QD8

Crystal structure of BACE complex with BMC003

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	95
Detector technology	CCD
Collection date	2004-09-23
Detector	MAR CCD 165 mm
Spacegroup name	P 1 21 1
Unit cell lengths	82.678, 105.557, 99.941
Unit cell angles	90.00, 103.97, 90.00

Refinement procedure

Resolution	32.590 - 2.450
R-factor	0.191
Rwork	0.186
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.044
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	32.590
High resolution limit [Å]	2.450
Rmerge	0.077
Number of reflections	54304
Completeness [%]	88.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop		292	HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.3 MG/ML BACE MUT46B, 10 MM TRIS PH 7.4, 25 MM NACL, 1MM BMC003; RESERVOIR SOLUTION: 1.1M AMMONIUM SULFATE; CRYO: DROP PLUS 2 UL RESERVOIR SOLUTION PLUS 0.5 UL GLYCEROL.