2HAI

Crystal structure of HCV NS5B RNA polymerase in complex with novel class of dihydropyrone-containing inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-03-06
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	83.255, 83.255, 179.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.000 - 1.580
R-factor	0.21538
Rwork	0.215
R-free	0.23632
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	HCV NS5B
RMSD bond length	0.007
RMSD bond angle	1.044
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.000	1.640
High resolution limit [Å]	1.580	1.580
Number of reflections	83251
<I/σ(I)>	27.5	1.7
Completeness [%]	97.8	91
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	30% MePEG 2000, 0.2M ammonium sulfate, 0.1M ammonium acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K