3CO9

Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-07-07
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	85.701, 106.423, 126.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.190 - 2.100
R-factor	0.22
Rwork	0.218
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	HCV POLYMERASE
RMSD bond length	0.009
RMSD bond angle	1.146
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	EPMR
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.190	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.120	0.742
Number of reflections	67661
<I/σ(I)>	18	2.26
Completeness [%]	99.1	98.8
Redundancy	7.3	6.9

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, 5 MM DTT, PH 4.7, Transferred to pH 7.6 for compound soaking and data collection, VAPOR DIFFUSION, HANGING DROP, temperature 298K