4MIB

Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with Compound 48 (N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)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	2009-08-22
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	86.413, 105.549, 126.006
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.850 - 2.300
R-factor	0.2024
Rwork	0.200
R-free	0.24850
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.020
Data reduction software	HKL-2000
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	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.143	0.065	0.572
Number of reflections	50500
<I/σ(I)>	6.4
Completeness [%]	97.4	91.8	99.7
Redundancy	6.3	6.3	6.2

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