4MK8

Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 4 (N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-06
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	85.831, 105.707, 125.769
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.970 - 2.090
R-factor	0.2151
Rwork	0.213
R-free	0.24980
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.010
Data scaling software	SCALEPACK
Refinement software	BUSTER-TNT (BUSTER 2.11.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.160
High resolution limit [Å]	2.090	4.500	2.090
Rmerge	0.164	0.065	0.551
Number of reflections	64181
<I/σ(I)>	4.6
Completeness [%]	93.6	96.7	75.1
Redundancy	4.8	6.1	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.9	292	26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 292K