2P8H

Crystal structure of human beta secretase complexed with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV++
Spacegroup name	C 2 2 21
Unit cell lengths	104.569, 127.291, 76.085
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	6.000 - 1.800
R-factor	0.224
Rwork	0.221
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tqf
RMSD bond length	0.011
RMSD bond angle	1.600
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	CNX (VERSION 2000.1)
Refinement software	CNX (VERSION 2000.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.820	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	45546
<I/σ(I)>	14.7	4.8
Completeness [%]	96.2	93.1
Redundancy	7.48	7.19

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K, PH 7.50. Crystals were grown with L124671 and L304507 was back soak