4TYD

Structure-based design of a novel series of azetidine inhibitors of the hepatitis C virus NS3/4A serine protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2008-03-28
Detector	PSI PILATUS 6M
Wavelength(s)	0.919
Spacegroup name	C 2 2 21
Unit cell lengths	140.691, 143.197, 240.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.150 - 2.840
R-factor	0.22167
Rwork	0.221
R-free	0.26657
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.105
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.150	2.910
High resolution limit [Å]	2.840	2.840
Rmerge	0.133	0.793
Number of reflections	57364
Completeness [%]	99.6	99.6
Redundancy	8.4	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	PEG