3BSA

Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-ID-B
Synchrotron site	APS
Beamline	14-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-04
Detector	MAR CCD 165 mm
Spacegroup name	P 21 21 21
Unit cell lengths	85.536, 103.905, 125.932
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.880 - 2.300
R-factor	0.244
Rwork	0.242
R-free	0.29900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	HCV POLYMERASE
RMSD bond length	0.009
RMSD bond angle	1.151
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	41.900
High resolution limit [Å]	2.300
Number of reflections	48377
Completeness [%]	95.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	298	20% PEG 4K, 50 mM ammonium sulfate, 100 mM sodium acetate pH 4.7, 5 mM DTT. Transferred to pH 7.6 for soaking., VAPOR DIFFUSION, HANGING DROP, temperature 298K