1FKN

Structure of Beta-Secretase Complexed with Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2000-02-14
Detector	RIGAKU RAXIS IV
Spacegroup name	P 1 21 1
Unit cell lengths	53.652, 85.853, 109.237
Unit cell angles	90.00, 101.36, 90.00

Refinement procedure

Resolution	24.900 - 1.900
R-factor	0.18
Rwork	0.180
R-free	0.22400
RMSD bond length	0.014
RMSD bond angle	1.800
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.061	0.250
Total number of observations	144164 *
Number of reflections	69056
<I/σ(I)>	13.7
Completeness [%]	90.0	68.5
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	20 *	22.5% PEG 8000, 0.1M Na-cacodylate, 0.2M ammonium sulfate, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

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