1M4H

Crystal Structure of Beta-secretase complexed with Inhibitor OM00-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-04-15
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	86.450, 88.787, 130.954
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.100
Rwork	0.216
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fkn
RMSD bond length	0.009
RMSD bond angle	25.400 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.119
Total number of observations	190727 *
Number of reflections	58864 *
<I/σ(I)>	7.3	2.2
Completeness [%]	98.8 *	97.1
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2 *	20 *	22.5% PEG 8000, 0.2 M Ammonium Sulfate, 0.1 M Sodium Cacodylate, pH 6.2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	22.5 (%)
2	1	reservoir	ammonium sulfate	0.2 (M)
3	1	reservoir	sodium cacodylate	0.1 (M)	pH6.2