2OHM

X-ray crystal structure of beta secretase complexed with N~3~-benzylpyridine-2,3-diamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.2
Synchrotron site	SRS
Beamline	PX14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-12-16
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97800
Spacegroup name	P 61 2 2
Unit cell lengths	101.172, 101.172, 170.924
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.440 - 2.700
R-factor	0.214
Rwork	0.211
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.012
RMSD bond angle	1.430
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	CSearch ((IN-HOUSE MR PROGRAM)
Refinement software	REFMAC (5.2.0019c)

Data quality characteristics

	Overall
Low resolution limit [Å]	42.440
High resolution limit [Å]	2.700
Rmerge	0.139
Number of reflections	14335
Completeness [%]	96.6

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