4MK9

Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 12 (N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-16
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	85.910, 105.595, 126.289
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.710 - 2.050
R-factor	0.1872
Rwork	0.185
R-free	0.22560
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
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	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.168	0.045	0.876
Number of reflections	72251
<I/σ(I)>	5
Completeness [%]	100.0	99.9	99.8
Redundancy	4.8	4.7	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	26% PEG 4000, 7.5% glycerol, 50 mM Tris pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K