3QGH

Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase genotype 1a complex with N-cyclopropyl-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 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-01
Detector	RAYONIX MX-225
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	61.300, 84.700, 132.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.930 - 2.140
R-factor	0.166
Rwork	0.165
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	DERIVED FROM PDB ENTRY 3Q0Z NS5B
RMSD bond length	0.010
RMSD bond angle	1.030
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	2.220
High resolution limit [Å]	2.140	2.140
Rmerge	0.166	0.515
Number of reflections	38895
<I/σ(I)>	15.7	5.2
Completeness [%]	99.8	99.7
Redundancy	7.8	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	277	16% (w/v) PEG 8000, 40 mM potassium phosphate, 20% (v/v) glycerol, pH 7.3, vapor diffusion, hanging drop, temperature 277K