5QCW

Crystal structure of BACE complex with BMC021

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	2003-03-27
Detector	MAR CCD 165 mm
Spacegroup name	P 1 21 1
Unit cell lengths	82.027, 102.945, 99.916
Unit cell angles	90.00, 103.66, 90.00

Refinement procedure

Resolution	48.860 - 2.100
R-factor	0.177
Rwork	0.174
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.965
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	48.860
High resolution limit [Å]	2.104
Rmerge	0.056
Number of reflections	93140
Completeness [%]	99.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop	5.5	292	PROTEIN STOCK WAS BACE MUT46B (14-447)7.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL. CRYSTALLIZATION SOLUTION WAS 1.0M AMMONIUM SULFATE IN WATER (JBS 6 A2). CRYSTALS WERE GROWN BY VAPOR DIFFUSION IN SITTING DROPS IN 96-WELL CORNING MICROTITER PLATES. CRYO-PROTECTANT WAS 80% WELL SOLUTION, 20% 1,2-PROPANEDIOL.