3QGI

Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase genotype 1a complex with N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-29
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	61.400, 84.300, 132.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.350 - 1.800
R-factor	0.1618
Rwork	0.161
R-free	0.18880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3XXX NS5B 1A
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	HKL-2000 ((DENZO))
Data scaling software	HKL-2000 ((SCALEPACK))
Phasing software	AMoRE
Refinement software	BUSTER-TNT (BUSTER 2.9.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.089	0.460
Number of reflections	62602
<I/σ(I)>	18.2	3.5
Completeness [%]	97.6	96.2
Redundancy	4.8	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	277	25.5% (w/v) PEG 4000, 170 mM (NH4)2SO4, 15% (v/v) glycerol, pH 7.3, vapor diffusion, hanging drop, temperature 277K