4MKB

Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 14 (N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)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	85.639, 105.321, 126.021
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.720 - 1.900
R-factor	0.187
Rwork	0.185
R-free	0.22080
RMSD bond length	0.010
RMSD bond angle	0.970
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	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.112	0.035	0.799
Number of reflections	82502
<I/σ(I)>	6.7
Completeness [%]	91.3	100	52.7
Redundancy	4.5	4.7	2.9

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