2OHR

X-ray crystal structure of beta secretase complexed with compound 6a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	2003-09-19
Detector	MAR CCD 165 mm
Wavelength(s)	0.93100
Spacegroup name	P 61 2 2
Unit cell lengths	101.030, 101.030, 172.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.520 - 2.250
R-factor	0.173
Rwork	0.170
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.013
RMSD bond angle	1.424
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	C-SEARCH ((IN-HOUSE MR PROGRAM)
Refinement software	REFMAC (5.2.0019g)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.520
High resolution limit [Å]	2.250
Rmerge	0.105
Number of reflections	24903
Completeness [%]	98.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	293	20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K