3QGF

Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2007-06-28
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	74.900, 90.100, 231.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.440 - 2.450
R-factor	0.2258
Rwork	0.225
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q0z NS5B
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	HKL-2000 ((DENZO))
Data scaling software	HKL-2000 ((SCALEPACK))
Phasing software	AMoRE
Refinement software	BUSTER-TNT (BUSTER 2.9.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.450	2.450
Rmerge	0.093	0.379
Number of reflections	50824
<I/σ(I)>	14.9	4.3
Completeness [%]	86.0	80.1
Redundancy	4.6	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	100 mM Sodium Citrate, 1.75 M (NH4)2SO4, pH 5.6, vapor diffusion, hanging drop, temperature 293K