4MIA

Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with RG7109 (N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-14
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	84.981, 104.816, 125.284
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.800 - 2.800
R-factor	0.206
Rwork	0.202
R-free	0.27880
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.050
Data reduction software	HKL-3000
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	2.900
High resolution limit [Å]	2.800	6.030	2.800
Rmerge	0.186	0.059	0.944
Number of reflections	28541
<I/σ(I)>	4.3
Completeness [%]	99.7	99.5	99
Redundancy	6.7	6.5	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.64	292	24% peg 4000, 7.5% glycerol, 50 mM sodium citrate pH 4.64, VAPOR DIFFUSION, SITTING DROP, temperature 292K