3QGE

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-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	100
Detector technology	CCD
Collection date	2007-06-26
Detector	RIGAKU SATURN 92
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	66.700, 91.400, 232.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.610 - 3.000
R-factor	0.2378
Rwork	0.236
R-free	0.27200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q0z NS5B
RMSD bond length	0.010
RMSD bond angle	1.080
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	3.110
High resolution limit [Å]	3.000	3.000
Rmerge	0.225	0.598
Number of reflections	28134
<I/σ(I)>	7.8	3.2
Completeness [%]	95.6	100
Redundancy	6.2	6.2

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