2P4J

Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-07-03
Detector	MAR scanner 300 mm plate
Spacegroup name	P 1 21 1
Unit cell lengths	86.929, 129.969, 87.483
Unit cell angles	90.00, 97.48, 90.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.201
Rwork	0.201
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fkn
RMSD bond length	0.009
RMSD bond angle	1.546
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.110	0.611
Number of reflections	66290
<I/σ(I)>	8.1	1.9
Completeness [%]	97.6	85.6
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	290	CRYSTALLIZATION CONDITIONS: APO ENZYME CRYSTAL WAS OBTAINED AT 15 mg/ml, 13% PEG 8000, PH 6.5 IN SODIUM CACODYLATE BUFFER. THE APO ENZYME CRYSTAL WAS SOAKED IN CONCENTRATED INHIBITOR SOLUTION TO MAKE THE ENZYME/INHIBITOR COMPLEX CRYSTAL FOR X-RAY DATA COLLECTION, VAPOR DIFFUSION, HANGING DROP, temperature 290K