1XS7

Crystal Structure of a cycloamide-urethane-derived novel inhibitor bound to human brain memapsin 2 (beta-secretase).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-10-12
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	85.839, 87.807, 130.644
Unit cell angles	90.00, 89.81, 90.00

Refinement procedure

Resolution	50.000 - 2.800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m4h
RMSD bond length	0.007
RMSD bond angle	1.400
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]	50.000	2.900
High resolution limit [Å]	2.800	2.800
Number of reflections	40045
Completeness [%]	79.0	54

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	14% PEG 8000, 0.1M CACODYLATE, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K